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

C29H29FN6O4 — CID 177371376

IUPAC(7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide
SMILESCOc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@@H]3C(N)=O)cc1C
InChIInChI=1S/C29H29FN6O4/c1-16-11-20(12-17(2)26(16)40-3)33-28(38)24-21-14-35(29(39)23-5-4-10-32-23)15-22(27(31)37)25(21)36(34-24)13-18-6-8-19(30)9-7-18/h4-12,22,32H,13-15H2,1-3H3,(H2,31,37)(H,33,38)/t22-/m0/s1
InChIKeyAWESPXQYXBDTJE-QFIPXVFZSA-N
MW544.59 g/mol
LogP3.50
Rot. Bonds7

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

(7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide (PubChem CID 177371376) has the molecular formula C29H29FN6O4 and a molecular weight of 544.59 g/mol. Its IUPAC name is (7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide.

Molecular Properties

Compound Name(7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide
PubChem CID177371376
Molecular FormulaC29H29FN6O4
Molecular Weight544.59 g/mol
Exact Mass544.22
IUPAC Name(7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide
SMILESCOc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@@H]3C(N)=O)cc1C
InChIInChI=1S/C29H29FN6O4/c1-16-11-20(12-17(2)26(16)40-3)33-28(38)24-21-14-35(29(39)23-5-4-10-32-23)15-22(27(31)37)25(21)36(34-24)13-18-6-8-19(30)9-7-18/h4-12,22,32H,13-15H2,1-3H3,(H2,31,37)(H,33,38)/t22-/m0/s1
InChIKeyAWESPXQYXBDTJE-QFIPXVFZSA-N
XLogP3.50
TPSA135.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide?
The IUPAC name of (7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide (CID 177371376) is (7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide.
What is the SMILES notation for (7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide?
The canonical SMILES for (7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide is COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@@H]3C(N)=O)cc1C.
What is the InChIKey of (7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide?
The InChIKey is AWESPXQYXBDTJE-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H29FN6O4/c1-16-11-20(12-17(2)26(16)40-3)33-28(38)24-21-14-35(29(39)23-5-4-10-32-23)15-22(27(31)37)25(21)36(34-24)13-18-6-8-19(30)9-7-18/h4-12,22,32H,13-15H2,1-3H3,(H2,31,37)(H,33,38)/t22-/m0/s1.
What are the key properties of (7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide?
(7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide has a molecular weight of 544.59 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide is sourced from PubChem (CID 177371376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).