[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile

C111H104Cl4F6N22O8S — CID 161041988

About [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile

[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile (PubChem CID 161041988) has the molecular formula C111H104Cl4F6N22O8S and a molecular weight of 2162.07 g/mol. Its IUPAC name is [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile.

Molecular Properties

• Compound Name: [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile
• PubChem CID: 161041988
• Molecular Formula: C111H104Cl4F6N22O8S
• Molecular Weight: 2162.07 g/mol
• Exact Mass: 2158.68
• IUPAC Name: [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile
• SMILES: COc1nc2ccc(C(O)(c3c(C)noc3C)c3cnnn3C)cc2c(C#N)c1Cc1ccc(C(C)(F)F)cc1.COc1nc2ccc(C(O)(c3cncn3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.COc1nc2ccc(C(O)(c3cnnn3C)C3CN(C)C3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.CSc1ccc(Cc2c(Cl)nc3ccc(C(O)(c4ccc(C)nc4C)c4cnnn4C)cc3c2Cl)cc1
• InChI: InChI=1S/C29H26F2N6O3.C28H25Cl2N5OS.C27H25ClF2N6O2.C27H28ClF2N5O2/c1-16-26(17(2)40-35-16)29(38,25-15-33-36-37(25)4)20-10-11-24-21(13-20)23(14-32)22(27(34-24)39-5)12-18-6-8-19(9-7-18)28(3,30)31;1-16-5-11-23(17(2)32-16)28(36,25-15-31-34-35(25)3)19-8-12-24-21(14-19)26(29)22(27(30)33-24)13-18-6-9-20(37-4)10-7-18;1-26(29,30)17-7-5-16(6-8-17)11-20-24(28)19-12-18(9-10-21(19)33-25(20)38-4)27(37,22-13-31-15-35(22)2)23-14-32-34-36(23)3;1-26(29,30)17-7-5-16(6-8-17)11-21-24(28)20-12-18(9-10-22(20)32-25(21)37-4)27(36,19-14-34(2)15-19)23-13-31-33-35(23)3/h6-11,13,15,38H,12H2,1-5H3;5-12,14-15,36H,13H2,1-4H3;5-10,12-15,37H,11H2,1-4H3;5-10,12-13,19,36H,11,14-15H2,1-4H3
• InChIKey: UAZQRIMJTSWPPV-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 366.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2162.07
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile?

The IUPAC name of [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile (CID 161041988) is [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile.

What is the SMILES notation for [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile?

The canonical SMILES for [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile is COc1nc2ccc(C(O)(c3c(C)noc3C)c3cnnn3C)cc2c(C#N)c1Cc1ccc(C(C)(F)F)cc1.COc1nc2ccc(C(O)(c3cncn3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.COc1nc2ccc(C(O)(c3cnnn3C)C3CN(C)C3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.CSc1ccc(Cc2c(Cl)nc3ccc(C(O)(c4ccc(C)nc4C)c4cnnn4C)cc3c2Cl)cc1.

What is the InChIKey of [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile?

The InChIKey is UAZQRIMJTSWPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O3.C28H25Cl2N5OS.C27H25ClF2N6O2.C27H28ClF2N5O2/c1-16-26(17(2)40-35-16)29(38,25-15-33-36-37(25)4)20-10-11-24-21(13-20)23(14-32)22(27(34-24)39-5)12-18-6-8-19(9-7-18)28(3,30)31;1-16-5-11-23(17(2)32-16)28(36,25-15-31-34-35(25)3)19-8-12-24-21(14-19)26(29)22(27(30)33-24)13-18-6-9-20(37-4)10-7-18;1-26(29,30)17-7-5-16(6-8-17)11-20-24(28)19-12-18(9-10-21(19)33-25(20)38-4)27(37,22-13-31-15-35(22)2)23-14-32-34-36(23)3;1-26(29,30)17-7-5-16(6-8-17)11-21-24(28)20-12-18(9-10-22(20)32-25(21)37-4)27(36,19-14-34(2)15-19)23-13-31-33-35(23)3/h6-11,13,15,38H,12H2,1-5H3;5-12,14-15,36H,13H2,1-4H3;5-10,12-15,37H,11H2,1-4H3;5-10,12-13,19,36H,11,14-15H2,1-4H3.

What are the key properties of [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile?

[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile has a molecular weight of 2162.07 g/mol, XLogP of 20.38, 27 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(1-methylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol;[2,4-dichloro-3-[(4-methylsulfanylphenyl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile is sourced from PubChem (CID 161041988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).