1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

C29H27FN6O3 — CID 134433177

IUPAC1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESCC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)Nc3cccc([C@H](C)O)c3)nn(Cc3ccc(F)cc3C#N)c21
InChIInChI=1S/C29H27FN6O3/c1-17-14-35(29(39)25-7-4-10-32-25)16-24-26(28(38)33-23-6-3-5-19(12-23)18(2)37)34-36(27(17)24)15-20-8-9-22(30)11-21(20)13-31/h3-12,17-18,32,37H,14-16H2,1-2H3,(H,33,38)/t17?,18-/m0/s1
InChIKeyUPAWLDOIZJYXAX-ZVAWYAOSSA-N
MW526.57 g/mol
LogP4.34
Rot. Bonds6

About 1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 134433177) has the molecular formula C29H27FN6O3 and a molecular weight of 526.57 g/mol. Its IUPAC name is 1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID134433177
Molecular FormulaC29H27FN6O3
Molecular Weight526.57 g/mol
Exact Mass526.21
IUPAC Name1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESCC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)Nc3cccc([C@H](C)O)c3)nn(Cc3ccc(F)cc3C#N)c21
InChIInChI=1S/C29H27FN6O3/c1-17-14-35(29(39)25-7-4-10-32-25)16-24-26(28(38)33-23-6-3-5-19(12-23)18(2)37)34-36(27(17)24)15-20-8-9-22(30)11-21(20)13-31/h3-12,17-18,32,37H,14-16H2,1-2H3,(H,33,38)/t17?,18-/m0/s1
InChIKeyUPAWLDOIZJYXAX-ZVAWYAOSSA-N
XLogP4.34
TPSA127.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of 1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 134433177) is 1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)Nc3cccc([C@H](C)O)c3)nn(Cc3ccc(F)cc3C#N)c21.
What is the InChIKey of 1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is UPAWLDOIZJYXAX-ZVAWYAOSSA-N. The full InChI is InChI=1S/C29H27FN6O3/c1-17-14-35(29(39)25-7-4-10-32-25)16-24-26(28(38)33-23-6-3-5-19(12-23)18(2)37)34-36(27(17)24)15-20-8-9-22(30)11-21(20)13-31/h3-12,17-18,32,37H,14-16H2,1-2H3,(H,33,38)/t17?,18-/m0/s1.
What are the key properties of 1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 526.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 134433177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).