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

C28H29FN6O3 — CID 139344947

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

1-[(3-amino-4-fluorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 139344947) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-[(3-amino-4-fluorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-amino-4-fluorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
• PubChem CID: 139344947
• Molecular Formula: C28H29FN6O3
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.23
• IUPAC Name: 1-[(3-amino-4-fluorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
• SMILES: CC(O)c1cccc(NC(=O)c2nn(Cc3ccc(F)c(N)c3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)c1
• InChI: InChI=1S/C28H29FN6O3/c1-16-13-34(28(38)24-7-4-10-31-24)15-21-25(27(37)32-20-6-3-5-19(12-20)17(2)36)33-35(26(16)21)14-18-8-9-22(29)23(30)11-18/h3-12,16-17,31,36H,13-15,30H2,1-2H3,(H,32,37)
• InChIKey: OLGRADZRKKTXMI-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 129.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-fluorophenyl)methyl]-N-[3-(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-[(3-amino-4-fluorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 139344947) is 1-[(3-amino-4-fluorophenyl)methyl]-N-[3-(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-[(3-amino-4-fluorophenyl)methyl]-N-[3-(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-[(3-amino-4-fluorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is CC(O)c1cccc(NC(=O)c2nn(Cc3ccc(F)c(N)c3)c3c2CN(C(=O)c2ccc[nH]2)CC3C)c1.

What is the InChIKey of 1-[(3-amino-4-fluorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?

The InChIKey is OLGRADZRKKTXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-16-13-34(28(38)24-7-4-10-31-24)15-21-25(27(37)32-20-6-3-5-19(12-20)17(2)36)33-35(26(16)21)14-18-8-9-22(29)23(30)11-18/h3-12,16-17,31,36H,13-15,30H2,1-2H3,(H,32,37).

What are the key properties of 1-[(3-amino-4-fluorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?

1-[(3-amino-4-fluorophenyl)methyl]-N-[3-(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 516.58 g/mol, XLogP of 4.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-amino-4-fluorophenyl)methyl]-N-[3-(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 139344947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).