3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide

C31H28N6O3 — CID 22707799

IUPAC3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide
SMILESN#Cc1nn(-c2cccc(C(N)=O)c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCC(O)C3)cc1)C2=O
InChIInChI=1S/C31H28N6O3/c32-17-28-27-13-15-36(31(40)29(27)37(34-28)24-6-3-5-21(16-24)30(33)39)23-10-8-20(9-11-23)26-7-2-1-4-22(26)18-35-14-12-25(38)19-35/h1-11,16,25,38H,12-15,18-19H2,(H2,33,39)
InChIKeyUNKMRQXHWKPRNW-UHFFFAOYSA-N
MW532.60 g/mol
LogP3.28
Rot. Bonds6

About 3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide

3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide (PubChem CID 22707799) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide
PubChem CID22707799
Molecular FormulaC31H28N6O3
Molecular Weight532.60 g/mol
Exact Mass532.22
IUPAC Name3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide
SMILESN#Cc1nn(-c2cccc(C(N)=O)c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCC(O)C3)cc1)C2=O
InChIInChI=1S/C31H28N6O3/c32-17-28-27-13-15-36(31(40)29(27)37(34-28)24-6-3-5-21(16-24)30(33)39)23-10-8-20(9-11-23)26-7-2-1-4-22(26)18-35-14-12-25(38)19-35/h1-11,16,25,38H,12-15,18-19H2,(H2,33,39)
InChIKeyUNKMRQXHWKPRNW-UHFFFAOYSA-N
XLogP3.28
TPSA128.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide?
The IUPAC name of 3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide (CID 22707799) is 3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide.
What is the SMILES notation for 3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide?
The canonical SMILES for 3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide is N#Cc1nn(-c2cccc(C(N)=O)c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCC(O)C3)cc1)C2=O.
What is the InChIKey of 3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide?
The InChIKey is UNKMRQXHWKPRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3/c32-17-28-27-13-15-36(31(40)29(27)37(34-28)24-6-3-5-21(16-24)30(33)39)23-10-8-20(9-11-23)26-7-2-1-4-22(26)18-35-14-12-25(38)19-35/h1-11,16,25,38H,12-15,18-19H2,(H2,33,39).
What are the key properties of 3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide?
3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide has a molecular weight of 532.60 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 22707799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).