5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine

C24H18ClF6N9O — CID 167422292

About 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine

5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine (PubChem CID 167422292) has the molecular formula C24H18ClF6N9O and a molecular weight of 599.92 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine
• PubChem CID: 167422292
• Molecular Formula: C24H18ClF6N9O
• Molecular Weight: 599.92 g/mol
• Exact Mass: 599.14
• IUPAC Name: 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine
• SMILES: [2H]C([2H])(CC(c1ccc(-c2c(-n3cc(C(F)(F)F)nn3)ccc(Cl)c2F)cn1)n1cc(-c2ncnn2C)cn1)OC(F)F
• InChI: InChI=1S/C24H18ClF6N9O/c1-38-22(33-12-35-38)14-9-34-39(10-14)17(6-7-41-23(27)28)16-4-2-13(8-32-16)20-18(5-3-15(25)21(20)26)40-11-19(36-37-40)24(29,30)31/h2-5,8-12,17,23H,6-7H2,1H3/i7D2
• InChIKey: DNZRDNNKDFQISC-RJSZUWSASA-N
• XLogP: 5.35
• TPSA: 101.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.92
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine?

The IUPAC name of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine (CID 167422292) is 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine.

What is the SMILES notation for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine?

The canonical SMILES for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine is [2H]C([2H])(CC(c1ccc(-c2c(-n3cc(C(F)(F)F)nn3)ccc(Cl)c2F)cn1)n1cc(-c2ncnn2C)cn1)OC(F)F.

What is the InChIKey of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine?

The InChIKey is DNZRDNNKDFQISC-RJSZUWSASA-N. The full InChI is InChI=1S/C24H18ClF6N9O/c1-38-22(33-12-35-38)14-9-34-39(10-14)17(6-7-41-23(27)28)16-4-2-13(8-32-16)20-18(5-3-15(25)21(20)26)40-11-19(36-37-40)24(29,30)31/h2-5,8-12,17,23H,6-7H2,1H3/i7D2.

What are the key properties of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine?

5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine has a molecular weight of 599.92 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[3,3-dideuterio-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]pyridine is sourced from PubChem (CID 167422292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).