(S)-[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 138805812

IUPAC(S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc([C@@](O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CC(C(F)(F)F)C1
InChIInChI=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-/m0/s1
InChIKeyWPOWBEOWJIRPOE-QHCPKHFHSA-N
MW535.96 g/mol
LogP3.35
Rot. Bonds6

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

(S)-[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 138805812) has the molecular formula C24H25ClF3N7O2 and a molecular weight of 535.96 g/mol. Its IUPAC name is (S)-[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(S)-[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 CID138805812
Molecular FormulaC24H25ClF3N7O2
Molecular Weight535.96 g/mol
Exact Mass535.17
IUPAC Name(S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc([C@@](O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CC(C(F)(F)F)C1
InChIInChI=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-/m0/s1
InChIKeyWPOWBEOWJIRPOE-QHCPKHFHSA-N
XLogP3.35
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.96
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (S)-[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 (S)-[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 138805812) is (S)-[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 (S)-[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 (S)-[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 (S)-[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-QHCPKHFHSA-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-/m0/s1.
What are the key properties of (S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
(S)-[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 (S)-[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 138805812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).