[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile

C116H103Cl4F8N21O8 — CID 158481794

IUPAC[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(C#N)c1Cc1ccc(C(F)(F)F)cc1.COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)nc1.COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)nc1
InChIInChI=1S/C30H25F3N6O2.C29H29ClF2N6O2.C29H27ClF2N6O2.C28H22Cl2FN3O2/c1-17-5-11-25(18(2)36-17)29(40,27-16-35-38-39(27)3)21-10-12-26-22(14-21)24(15-34)23(28(37-26)41-4)13-19-6-8-20(9-7-19)30(31,32)33;1-16-33-14-24(37(16)4)29(39,25-15-34-17(2)38(25)5)19-8-9-22-20(12-19)26(30)21(27(36-22)40-6)11-18-7-10-23(35-13-18)28(3,31)32;1-16-6-9-22(17(2)35-16)29(39,25-15-34-37-38(25)4)19-8-10-23-20(13-19)26(30)21(27(36-23)40-5)12-18-7-11-24(33-14-18)28(3,31)32;1-34-16-32-15-25(34)28(35,18-5-8-20(29)9-6-18)19-7-12-24-22(14-19)26(30)23(27(33-24)36-2)13-17-3-10-21(31)11-4-17/h5-12,14,16,40H,13H2,1-4H3;7-10,12-15,39H,11H2,1-6H3;6-11,13-15,39H,12H2,1-5H3;3-12,14-16,35H,13H2,1-2H3
InChIKeyHHPKQMYVJNXCMO-UHFFFAOYSA-N
MW2213.03 g/mol
LogP22.23
Rot. Bonds26

About [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile

[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile (PubChem CID 158481794) has the molecular formula C116H103Cl4F8N21O8 and a molecular weight of 2213.03 g/mol. Its IUPAC name is [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
PubChem CID158481794
Molecular FormulaC116H103Cl4F8N21O8
Molecular Weight2213.03 g/mol
Exact Mass2209.69
IUPAC Name[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(C#N)c1Cc1ccc(C(F)(F)F)cc1.COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)nc1.COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)nc1
InChIInChI=1S/C30H25F3N6O2.C29H29ClF2N6O2.C29H27ClF2N6O2.C28H22Cl2FN3O2/c1-17-5-11-25(18(2)36-17)29(40,27-16-35-38-39(27)3)21-10-12-26-22(14-21)24(15-34)23(28(37-26)41-4)13-19-6-8-20(9-7-19)30(31,32)33;1-16-33-14-24(37(16)4)29(39,25-15-34-17(2)38(25)5)19-8-9-22-20(12-19)26(30)21(27(36-22)40-6)11-18-7-10-23(35-13-18)28(3,31)32;1-16-6-9-22(17(2)35-16)29(39,25-15-34-37-38(25)4)19-8-10-23-20(13-19)26(30)21(27(36-23)40-5)12-18-7-11-24(33-14-18)28(3,31)32;1-34-16-32-15-25(34)28(35,18-5-8-20(29)9-6-18)19-7-12-24-22(14-19)26(30)23(27(33-24)36-2)13-17-3-10-21(31)11-4-17/h5-12,14,16,40H,13H2,1-4H3;7-10,12-15,39H,11H2,1-6H3;6-11,13-15,39H,12H2,1-5H3;3-12,14-16,35H,13H2,1-2H3
InChIKeyHHPKQMYVJNXCMO-UHFFFAOYSA-N
XLogP22.23
TPSA359.63 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms157
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002213.03
LogP ≤ 522.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Analyze [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
The IUPAC name of [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile (CID 158481794) is [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile.
What is the SMILES notation for [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
The canonical SMILES for [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(C#N)c1Cc1ccc(C(F)(F)F)cc1.COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)nc1.COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)nc1.
What is the InChIKey of [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
The InChIKey is HHPKQMYVJNXCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O2.C29H29ClF2N6O2.C29H27ClF2N6O2.C28H22Cl2FN3O2/c1-17-5-11-25(18(2)36-17)29(40,27-16-35-38-39(27)3)21-10-12-26-22(14-21)24(15-34)23(28(37-26)41-4)13-19-6-8-20(9-7-19)30(31,32)33;1-16-33-14-24(37(16)4)29(39,25-15-34-17(2)38(25)5)19-8-9-22-20(12-19)26(30)21(27(36-22)40-6)11-18-7-10-23(35-13-18)28(3,31)32;1-16-6-9-22(17(2)35-16)29(39,25-15-34-37-38(25)4)19-8-10-23-20(13-19)26(30)21(27(36-23)40-5)12-18-7-11-24(33-14-18)28(3,31)32;1-34-16-32-15-25(34)28(35,18-5-8-20(29)9-6-18)19-7-12-24-22(14-19)26(30)23(27(33-24)36-2)13-17-3-10-21(31)11-4-17/h5-12,14,16,40H,13H2,1-4H3;7-10,12-15,39H,11H2,1-6H3;6-11,13-15,39H,12H2,1-5H3;3-12,14-16,35H,13H2,1-2H3.
What are the key properties of [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile has a molecular weight of 2213.03 g/mol, XLogP of 22.23, 26 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile is sourced from PubChem (CID 158481794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).