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

C26H19ClF2N8O2 — CID 126962981

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

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962981) has the molecular formula C26H19ClF2N8O2 and a molecular weight of 548.94 g/mol. Its IUPAC name is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126962981
• Molecular Formula: C26H19ClF2N8O2
• Molecular Weight: 548.94 g/mol
• Exact Mass: 548.13
• IUPAC Name: 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
• SMILES: Cn1nncc1CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C26H19ClF2N8O2/c1-36-16(14-32-35-36)13-31-26(39)22-12-23(37(34-22)15-6-3-2-4-7-15)33-25(38)17-10-18(21(29)11-19(17)27)24-20(28)8-5-9-30-24/h2-12,14H,13H2,1H3,(H,31,39)(H,33,38)
• InChIKey: CTMVXLVFVNIEJD-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.94
LogP ≤ 5	4.18
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-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide (CID 126962981) is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide.

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

The canonical SMILES for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide is Cn1nncc1CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1.

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

The InChIKey is CTMVXLVFVNIEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF2N8O2/c1-36-16(14-32-35-36)13-31-26(39)22-12-23(37(34-22)15-6-3-2-4-7-15)33-25(38)17-10-18(21(29)11-19(17)27)24-20(28)8-5-9-30-24/h2-12,14H,13H2,1H3,(H,31,39)(H,33,38).

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

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 548.94 g/mol, XLogP of 4.18, 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-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).