Mrv1909 01302316162D          

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   -2.8579    8.0036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17472

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C=C(F)C=C1)C(=O)NCC1=CC=C(C=C1)C1=NN([C@@H](C)C(F)(F)F)C(N)=C1C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1

> <INCHI_KEY>
FWZAWAUZXYCBKZ-NSHDSACASA-N

> <FORMULA>
C22H21F4N5O3

> <MOLECULAR_WEIGHT>
479.436

> <EXACT_MASS>
479.158052208

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.6178744688059955e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
45.0082737862229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-3-(4-{[(5-fluoro-2-methoxyphenyl)formamido]methyl}phenyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.35067832

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.956120589810205

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.27196520304826

> <JCHEM_PKA_STRONGEST_BASIC>
2.4285527265695532

> <JCHEM_POLAR_SURFACE_AREA>
125.25999999999999

> <JCHEM_REFRACTIVITY>
127.89390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17472

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pirtobrutinib

> <SYNONYMS>
(s)-5-amino-3-(4-((5-fluoro-2-methoxybenzamido)methyl)phenyl)-1-(1,1,1-trifluoropropan-2-yl)-1h-pyrazole-4-carboxamide; 1h-pyrazole-4-carboxamide, 5-amino-3-(4-(((5-fluoro-2-methoxybenzoyl)amino)methyl)phenyl)-1-((1s)-2,2,2-trifluoro-1-methylethyl)-; 5-amino-3-(4-((5-fluoro-2-methoxybenzamido)methyl)phenyl)-1-((2s)-1,1,1-trifluoropropan-2-yl)-1h-pyrazole-4-carboxamide

> <PRODUCTS>
Jaypirca

> <INTERNATIONAL_BRANDS>
Jaypirca

$$$$