1-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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

C30H32FN5O3 — CID 134433222

IUPAC1-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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
SMILESCC1C=C(F)C=CC(Cn2nc(C(=O)Nc3cccc([C@H](C)O)c3)c3c2C(C)CN(C(=O)c2ccc[nH]2)C3)=C1
InChIInChI=1S/C30H32FN5O3/c1-18-12-21(9-10-23(31)13-18)16-36-28-19(2)15-35(30(39)26-8-5-11-32-26)17-25(28)27(34-36)29(38)33-24-7-4-6-22(14-24)20(3)37/h4-14,18-20,32,37H,15-17H2,1-3H3,(H,33,38)/t18?,19?,20-/m0/s1
InChIKeyXSUMJQWFOFBLNW-MHJFOBGBSA-N
MW529.62 g/mol
LogP5.26
Rot. Bonds6

About 1-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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 134433222) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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 CID134433222
Molecular FormulaC30H32FN5O3
Molecular Weight529.62 g/mol
Exact Mass529.25
IUPAC Name1-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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
SMILESCC1C=C(F)C=CC(Cn2nc(C(=O)Nc3cccc([C@H](C)O)c3)c3c2C(C)CN(C(=O)c2ccc[nH]2)C3)=C1
InChIInChI=1S/C30H32FN5O3/c1-18-12-21(9-10-23(31)13-18)16-36-28-19(2)15-35(30(39)26-8-5-11-32-26)17-25(28)27(34-36)29(38)33-24-7-4-6-22(14-24)20(3)37/h4-14,18-20,32,37H,15-17H2,1-3H3,(H,33,38)/t18?,19?,20-/m0/s1
InChIKeyXSUMJQWFOFBLNW-MHJFOBGBSA-N
XLogP5.26
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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 134433222) is 1-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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 CC1C=C(F)C=CC(Cn2nc(C(=O)Nc3cccc([C@H](C)O)c3)c3c2C(C)CN(C(=O)c2ccc[nH]2)C3)=C1.
What is the InChIKey of 1-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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 XSUMJQWFOFBLNW-MHJFOBGBSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-18-12-21(9-10-23(31)13-18)16-36-28-19(2)15-35(30(39)26-8-5-11-32-26)17-25(28)27(34-36)29(38)33-24-7-4-6-22(14-24)20(3)37/h4-14,18-20,32,37H,15-17H2,1-3H3,(H,33,38)/t18?,19?,20-/m0/s1.
What are the key properties of 1-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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 529.62 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)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 134433222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).