2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine

C25H17ClF4N4O — CID 146662185

About 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine

2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine (PubChem CID 146662185) has the molecular formula C25H17ClF4N4O and a molecular weight of 500.88 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine.

Molecular Properties

• Compound Name: 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
• PubChem CID: 146662185
• Molecular Formula: C25H17ClF4N4O
• Molecular Weight: 500.88 g/mol
• Exact Mass: 500.10
• IUPAC Name: 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
• SMILES: Fc1ccc(Cl)cc1C#Cc1ccc2ncc(-c3cn(C4CCCCO4)nc3C(F)(F)F)cc2n1
• InChI: InChI=1S/C25H17ClF4N4O/c26-17-5-8-20(27)15(11-17)4-6-18-7-9-21-22(32-18)12-16(13-31-21)19-14-34(23-3-1-2-10-35-23)33-24(19)25(28,29)30/h5,7-9,11-14,23H,1-3,10H2
• InChIKey: JXDCMHJRBRSDCO-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 52.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.88
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine?

The IUPAC name of 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine (CID 146662185) is 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine.

What is the SMILES notation for 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine?

The canonical SMILES for 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine is Fc1ccc(Cl)cc1C#Cc1ccc2ncc(-c3cn(C4CCCCO4)nc3C(F)(F)F)cc2n1.

What is the InChIKey of 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine?

The InChIKey is JXDCMHJRBRSDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF4N4O/c26-17-5-8-20(27)15(11-17)4-6-18-7-9-21-22(32-18)12-16(13-31-21)19-14-34(23-3-1-2-10-35-23)33-24(19)25(28,29)30/h5,7-9,11-14,23H,1-3,10H2.

What are the key properties of 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine?

2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine has a molecular weight of 500.88 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 146662185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).