5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

C21H21ClF3N5O2 — CID 135192937

About 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 135192937) has the molecular formula C21H21ClF3N5O2 and a molecular weight of 467.88 g/mol. Its IUPAC name is 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

• Compound Name: 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
• PubChem CID: 135192937
• Molecular Formula: C21H21ClF3N5O2
• Molecular Weight: 467.88 g/mol
• Exact Mass: 467.13
• IUPAC Name: 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
• SMILES: COc1ccc(-n2c(COC(F)F)nnc2N2C[C@H](c3ccc(F)cc3Cl)[C@@H](C)C2)cn1
• InChI: InChI=1S/C21H21ClF3N5O2/c1-12-9-29(10-16(12)15-5-3-13(23)7-17(15)22)21-28-27-18(11-32-20(24)25)30(21)14-4-6-19(31-2)26-8-14/h3-8,12,16,20H,9-11H2,1-2H3/t12-,16-/m0/s1
• InChIKey: NIDALUQKBUXRHH-LRDDRELGSA-N
• XLogP: 4.44
• TPSA: 65.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.88
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?

The IUPAC name of 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 135192937) is 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

What is the SMILES notation for 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?

The canonical SMILES for 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is COc1ccc(-n2c(COC(F)F)nnc2N2C[C@H](c3ccc(F)cc3Cl)[C@@H](C)C2)cn1.

What is the InChIKey of 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?

The InChIKey is NIDALUQKBUXRHH-LRDDRELGSA-N. The full InChI is InChI=1S/C21H21ClF3N5O2/c1-12-9-29(10-16(12)15-5-3-13(23)7-17(15)22)21-28-27-18(11-32-20(24)25)30(21)14-4-6-19(31-2)26-8-14/h3-8,12,16,20H,9-11H2,1-2H3/t12-,16-/m0/s1.

What are the key properties of 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?

5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 467.88 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 135192937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).