1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C24H16F4N8O — CID 23646189

About 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646189) has the molecular formula C24H16F4N8O and a molecular weight of 508.44 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 23646189
• Molecular Formula: C24H16F4N8O
• Molecular Weight: 508.44 g/mol
• Exact Mass: 508.14
• IUPAC Name: 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ncccc43)cc2F)c1
• InChI: InChI=1S/C24H16F4N8O/c25-16-10-14(35-12-32-22-18(35)5-2-8-31-22)6-7-17(16)33-23(37)19-11-20(24(26,27)28)34-36(19)15-4-1-3-13(9-15)21(29)30/h1-12H,(H3,29,30)(H,33,37)
• InChIKey: GJMQGXYHAINXFV-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 127.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.44
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646189) is 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ncccc43)cc2F)c1.

What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is GJMQGXYHAINXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N8O/c25-16-10-14(35-12-32-22-18(35)5-2-8-31-22)6-7-17(16)33-23(37)19-11-20(24(26,27)28)34-36(19)15-4-1-3-13(9-15)21(29)30/h1-12H,(H3,29,30)(H,33,37).

What are the key properties of 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 508.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-imidazo[4,5-b]pyridin-1-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).