5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide

C26H19ClF2N8O2 — CID 126962957

About 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 126962957) 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]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide
• PubChem CID: 126962957
• 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]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide
• SMILES: O=C(NCCn1ccnn1)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C26H19ClF2N8O2/c27-19-14-21(29)18(24-20(28)7-4-8-30-24)13-17(19)25(38)33-23-15-22(34-37(23)16-5-2-1-3-6-16)26(39)31-9-11-36-12-10-32-35-36/h1-8,10,12-15H,9,11H2,(H,31,39)(H,33,38)
• InChIKey: LSVYVZADIWJFNT-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.94
LogP ≤ 5	4.14
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]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide?

The IUPAC name of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide (CID 126962957) is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide.

What is the SMILES notation for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide?

The canonical SMILES for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide is O=C(NCCn1ccnn1)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]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide?

The InChIKey is LSVYVZADIWJFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF2N8O2/c27-19-14-21(29)18(24-20(28)7-4-8-30-24)13-17(19)25(38)33-23-15-22(34-37(23)16-5-2-1-3-6-16)26(39)31-9-11-36-12-10-32-35-36/h1-8,10,12-15H,9,11H2,(H,31,39)(H,33,38).

What are the key properties of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide?

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 548.94 g/mol, XLogP of 4.14, 8 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]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 126962957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).