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

C28H28FN5O3 — CID 159144017

IUPAC1-[(4-fluorophenyl)methyl]-N-(4-methoxy-3-methylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)cc1C
InChIInChI=1S/C28H28FN5O3/c1-17-13-21(10-11-24(17)37-3)31-27(35)25-22-16-33(28(36)23-5-4-12-30-23)14-18(2)26(22)34(32-25)15-19-6-8-20(29)9-7-19/h4-13,18,30H,14-16H2,1-3H3,(H,31,35)
InChIKeyODIGJOLCQFODLN-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.73
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-N-(4-methoxy-3-methylphenyl)-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-methylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 159144017) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-(4-methoxy-3-methylphenyl)-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-methylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID159144017
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name1-[(4-fluorophenyl)methyl]-N-(4-methoxy-3-methylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)cc1C
InChIInChI=1S/C28H28FN5O3/c1-17-13-21(10-11-24(17)37-3)31-27(35)25-22-16-33(28(36)23-5-4-12-30-23)14-18(2)26(22)34(32-25)15-19-6-8-20(29)9-7-19/h4-13,18,30H,14-16H2,1-3H3,(H,31,35)
InChIKeyODIGJOLCQFODLN-UHFFFAOYSA-N
XLogP4.73
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 52933916
N-[1-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyridine-2-carboxamide
CID 50898239
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-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-3-carboxamide
CID 57395998
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-methylphenyl)-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-methylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 159144017) is 1-[(4-fluorophenyl)methyl]-N-(4-methoxy-3-methylphenyl)-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-methylphenyl)-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-methylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is COc1ccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)cc1C.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-(4-methoxy-3-methylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is ODIGJOLCQFODLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-17-13-21(10-11-24(17)37-3)31-27(35)25-22-16-33(28(36)23-5-4-12-30-23)14-18(2)26(22)34(32-25)15-19-6-8-20(29)9-7-19/h4-13,18,30H,14-16H2,1-3H3,(H,31,35).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-(4-methoxy-3-methylphenyl)-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-methylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-(4-methoxy-3-methylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 159144017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).