5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide

C₂₆H₂₀ClFN₈O₂ — CID 126962757

About 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962757) has the molecular formula C₂₆H₂₀ClFN₈O₂ and a molecular weight of 530.95 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126962757
• Molecular Formula: C₂₆H₂₀ClFN₈O₂
• Molecular Weight: 530.95 g/mol
• Exact Mass: 530.14
• IUPAC Name: 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
• SMILES: Cn1cc(CNC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)nn1
• InChI: InChI=1S/C26H20ClFN8O2/c1-35-15-16(32-34-35)14-30-26(38)23-13-24(36(33-23)17-7-3-2-4-8-17)31-25(37)18-11-19(21(28)12-20(18)27)22-9-5-6-10-29-22/h2-13,15H,14H2,1H3,(H,30,38)(H,31,37)
• InChIKey: ZLARPCIIMFRYQG-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.95
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide (CID 126962757) is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide is Cn1cc(CNC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)nn1.

What is the InChIKey of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?

The InChIKey is ZLARPCIIMFRYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN8O2/c1-35-15-16(32-34-35)14-30-26(38)23-13-24(36(33-23)17-7-3-2-4-8-17)31-25(37)18-11-19(21(28)12-20(18)27)22-9-5-6-10-29-22/h2-13,15H,14H2,1H3,(H,30,38)(H,31,37).

What are the key properties of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 530.95 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126962757 — identifiers, structure, computed properties (public domain)

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