4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide

C24H21F2N5O2 — CID 134417658

About 4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide

4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide (PubChem CID 134417658) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide
• PubChem CID: 134417658
• Molecular Formula: C24H21F2N5O2
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.17
• IUPAC Name: 4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide
• SMILES: C#CC[C@H]1C[C@@H](NC(=O)c2nn(Cc3ccc(F)cc3)cc2F)C(=O)N(C)c2ncccc21
• InChI: InChI=1S/C24H21F2N5O2/c1-3-5-16-12-20(24(33)30(2)22-18(16)6-4-11-27-22)28-23(32)21-19(26)14-31(29-21)13-15-7-9-17(25)10-8-15/h1,4,6-11,14,16,20H,5,12-13H2,2H3,(H,28,32)/t16-,20+/m0/s1
• InChIKey: ZOIJZYSFCOQFMI-OXJNMPFZSA-N
• XLogP: 2.88
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide?

The IUPAC name of 4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide (CID 134417658) is 4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide?

The canonical SMILES for 4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide is C#CC[C@H]1C[C@@H](NC(=O)c2nn(Cc3ccc(F)cc3)cc2F)C(=O)N(C)c2ncccc21.

What is the InChIKey of 4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide?

The InChIKey is ZOIJZYSFCOQFMI-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c1-3-5-16-12-20(24(33)30(2)22-18(16)6-4-11-27-22)28-23(32)21-19(26)14-31(29-21)13-15-7-9-17(25)10-8-15/h1,4,6-11,14,16,20H,5,12-13H2,2H3,(H,28,32)/t16-,20+/m0/s1.

What are the key properties of 4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide?

4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 134417658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).