(R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol

C24H25ClF3N7O2 — CID 138805811

About (R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol

(R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 138805811) has the molecular formula C24H25ClF3N7O2 and a molecular weight of 535.96 g/mol. Its IUPAC name is (R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: (R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 138805811
• Molecular Formula: C24H25ClF3N7O2
• Molecular Weight: 535.96 g/mol
• Exact Mass: 535.17
• IUPAC Name: (R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
• SMILES: COc1nc2ccc([C@](O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CC(C(F)(F)F)C1
• InChI: InChI=1S/C24H25ClF3N7O2/c1-13-29-8-19(33(13)2)23(36,20-9-30-32-34(20)3)14-5-6-18-16(7-14)21(25)17(22(31-18)37-4)12-35-10-15(11-35)24(26,27)28/h5-9,15,36H,10-12H2,1-4H3/t23-/m1/s1
• InChIKey: WPOWBEOWJIRPOE-HSZRJFAPSA-N
• XLogP: 3.35
• TPSA: 94.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.96
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of (R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (CID 138805811) is (R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for (R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for (R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc([C@](O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CC(C(F)(F)F)C1.

What is the InChIKey of (R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is WPOWBEOWJIRPOE-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25ClF3N7O2/c1-13-29-8-19(33(13)2)23(36,20-9-30-32-34(20)3)14-5-6-18-16(7-14)21(25)17(22(31-18)37-4)12-35-10-15(11-35)24(26,27)28/h5-9,15,36H,10-12H2,1-4H3/t23-/m1/s1.

What are the key properties of (R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

(R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 535.96 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 138805811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).