3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C27H26FN7O2 — CID 126642311

IUPAC3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCC(C(=O)N4CCCC4)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C27H26FN7O2/c28-19-7-3-5-17(14-29)24(19)20-13-22(25-21(31-20)15-30-26(25)36)35-12-8-23(32-35)34-11-4-6-18(16-34)27(37)33-9-1-2-10-33/h3,5,7-8,12-13,18H,1-2,4,6,9-11,15-16H2,(H,30,36)
InChIKeyKCCHVNYXLDEKPF-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.03
Rot. Bonds4

About 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642311) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642311
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCC(C(=O)N4CCCC4)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C27H26FN7O2/c28-19-7-3-5-17(14-29)24(19)20-13-22(25-21(31-20)15-30-26(25)36)35-12-8-23(32-35)34-11-4-6-18(16-34)27(37)33-9-1-2-10-33/h3,5,7-8,12-13,18H,1-2,4,6,9-11,15-16H2,(H,30,36)
InChIKeyKCCHVNYXLDEKPF-UHFFFAOYSA-N
XLogP3.03
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341756
2-(2,6-Difluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 168284796
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
4-(((3S,4S)-1-(5-cyanopyridin-2-yl)-4-methylpyrrolidin-3-yl)amino)-6-(1-(2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl)-1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 60194541
4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937370
4-[[(3S,4S)-1-(5-cyanopyridin-2-yl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937372
4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937374
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642311) is 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCC(C(=O)N4CCCC4)C3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is KCCHVNYXLDEKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c28-19-7-3-5-17(14-29)24(19)20-13-22(25-21(31-20)15-30-26(25)36)35-12-8-23(32-35)34-11-4-6-18(16-34)27(37)33-9-1-2-10-33/h3,5,7-8,12-13,18H,1-2,4,6,9-11,15-16H2,(H,30,36).
What are the key properties of 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 499.55 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).