N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide

C22H20FN7O3S — CID 126642285

IUPACN-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1
InChIInChI=1S/C22H20FN7O3S/c1-34(32,33)28-14-5-7-29(12-14)19-6-8-30(27-19)18-9-16(26-17-11-25-22(31)21(17)18)20-13(10-24)3-2-4-15(20)23/h2-4,6,8-9,14,28H,5,7,11-12H2,1H3,(H,25,31)
InChIKeyWJHBQJLVJSESPE-UHFFFAOYSA-N
MW481.51 g/mol
LogP1.32
Rot. Bonds5

About N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide

N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 126642285) has the molecular formula C22H20FN7O3S and a molecular weight of 481.51 g/mol. Its IUPAC name is N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID126642285
Molecular FormulaC22H20FN7O3S
Molecular Weight481.51 g/mol
Exact Mass481.13
IUPAC NameN-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1
InChIInChI=1S/C22H20FN7O3S/c1-34(32,33)28-14-5-7-29(12-14)19-6-8-30(27-19)18-9-16(26-17-11-25-22(31)21(17)18)20-13(10-24)3-2-4-15(20)23/h2-4,6,8-9,14,28H,5,7,11-12H2,1H3,(H,25,31)
InChIKeyWJHBQJLVJSESPE-UHFFFAOYSA-N
XLogP1.32
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642475
2-[4-[3-(1,4-Dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642316
2-[4-[3-[3-Amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642327
3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642330
3-Fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642339
2-[4-[3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642343
3-Fluoro-2-[4-[3-(3-morpholin-4-ylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642347
3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642350
2-[4-[3-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642351
3-Fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642353
3-Fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642366
2-[4-[3-[(3S,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642376

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide (CID 126642285) is N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1.
What is the InChIKey of N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is WJHBQJLVJSESPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O3S/c1-34(32,33)28-14-5-7-29(12-14)19-6-8-30(27-19)18-9-16(26-17-11-25-22(31)21(17)18)20-13(10-24)3-2-4-15(20)23/h2-4,6,8-9,14,28H,5,7,11-12H2,1H3,(H,25,31).
What are the key properties of N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide?
N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 481.51 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 126642285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).