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

C31H30FN5O4 — CID 157076644

IUPAC1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(2-oxobut-3-enyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Cc1cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)ccc1OC
InChIInChI=1S/C31H30FN5O4/c1-4-24(38)15-21-14-23(11-12-27(21)41-3)34-30(39)28-25-18-36(31(40)26-6-5-13-33-26)16-19(2)29(25)37(35-28)17-20-7-9-22(32)10-8-20/h4-14,19,33H,1,15-18H2,2-3H3,(H,34,39)
InChIKeyFCMIBUUZMUYEFI-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.72
Rot. Bonds9

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

1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(2-oxobut-3-enyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 157076644) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(2-oxobut-3-enyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(2-oxobut-3-enyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID157076644
Molecular FormulaC31H30FN5O4
Molecular Weight555.61 g/mol
Exact Mass555.23
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(2-oxobut-3-enyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Cc1cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)ccc1OC
InChIInChI=1S/C31H30FN5O4/c1-4-24(38)15-21-14-23(11-12-27(21)41-3)34-30(39)28-25-18-36(31(40)26-6-5-13-33-26)16-19(2)29(25)37(35-28)17-20-7-9-22(32)10-8-20/h4-14,19,33H,1,15-18H2,2-3H3,(H,34,39)
InChIKeyFCMIBUUZMUYEFI-UHFFFAOYSA-N
XLogP4.72
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(S)-1-(4-fluorobenzyl)-N3-(4-methoxy-3,5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3,7-dicarboxamide
CID 91864701
(R)-1-(4-fluorobenzyl)-N-(3-((S)-1-hydroxyethyl)phenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 91864709
WT IDH1 Inhibitor 2
CID 134693801
3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 52933429
N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 52933916
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1H-indole-2-carboxamide
CID 52933915
N-[(3-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 52933917
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 52935500
1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-2-carboxamide
CID 52935714
3-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 54765020
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 57394348
N-[(3-methoxyphenyl)methyl]-N-methyl-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 57399460

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(2-oxobut-3-enyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(2-oxobut-3-enyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 157076644) is 1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(2-oxobut-3-enyl)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-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(2-oxobut-3-enyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(2-oxobut-3-enyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is C=CC(=O)Cc1cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)ccc1OC.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(2-oxobut-3-enyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is FCMIBUUZMUYEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-4-24(38)15-21-14-23(11-12-27(21)41-3)34-30(39)28-25-18-36(31(40)26-6-5-13-33-26)16-19(2)29(25)37(35-28)17-20-7-9-22(32)10-8-20/h4-14,19,33H,1,15-18H2,2-3H3,(H,34,39).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(2-oxobut-3-enyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(2-oxobut-3-enyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 555.61 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[4-methoxy-3-(2-oxobut-3-enyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 157076644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).