2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide

C22H10ClF5N6O — CID 166463032

About 2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide

2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 166463032) has the molecular formula C22H10ClF5N6O and a molecular weight of 504.81 g/mol. Its IUPAC name is 2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
• PubChem CID: 166463032
• Molecular Formula: C22H10ClF5N6O
• Molecular Weight: 504.81 g/mol
• Exact Mass: 504.05
• IUPAC Name: 2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
• SMILES: C#Cc1cc(F)cnc1-c1cc(Cl)c(C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cc1F
• InChI: InChI=1S/C22H10ClF5N6O/c1-2-11-5-12(24)9-29-19(11)15-7-17(23)14(8-18(15)25)21(35)33-13-6-16(22(26,27)28)20(30-10-13)34-31-3-4-32-34/h1,3-10H,(H,33,35)
• InChIKey: PUZAFPYYEBVYGC-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.81
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide?

The IUPAC name of 2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide (CID 166463032) is 2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide.

What is the SMILES notation for 2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide?

The canonical SMILES for 2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide is C#Cc1cc(F)cnc1-c1cc(Cl)c(C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cc1F.

What is the InChIKey of 2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide?

The InChIKey is PUZAFPYYEBVYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10ClF5N6O/c1-2-11-5-12(24)9-29-19(11)15-7-17(23)14(8-18(15)25)21(35)33-13-6-16(22(26,27)28)20(30-10-13)34-31-3-4-32-34/h1,3-10H,(H,33,35).

What are the key properties of 2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide?

2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 504.81 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 166463032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).