[4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

C113H127Cl4F9N28O8 — CID 158270317

About [4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

[4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 158270317) has the molecular formula C113H127Cl4F9N28O8 and a molecular weight of 2318.24 g/mol. Its IUPAC name is [4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

• Compound Name: [4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
• PubChem CID: 158270317
• Molecular Formula: C113H127Cl4F9N28O8
• Molecular Weight: 2318.24 g/mol
• Exact Mass: 2314.90
• IUPAC Name: [4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
• SMILES: COc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1CN1CCn2c(C)nnc2C1.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(n2ccc(C(C)(F)F)n2)CC1.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNCCCC(C)(F)F.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN[C@@H](C)C(C)(F)F
• InChI: InChI=1S/C32H37ClF2N8O2.C28H26ClF3N8O2.C27H33ClF2N6O2.C26H31ClF2N6O2/c1-19-36-16-27(40(19)4)32(44,28-17-37-20(2)41(28)5)21-7-8-25-23(15-21)29(33)24(30(38-25)45-6)18-42-12-9-22(10-13-42)43-14-11-26(39-43)31(3,34)35;1-16-36-37-24-14-39(8-9-40(16)24)13-20-25(29)19-10-17(4-5-21(19)35-26(20)42-3)27(41,23-12-33-15-38(23)2)18-6-7-34-22(11-18)28(30,31)32;1-16-32-14-22(35(16)4)27(37,23-15-33-17(2)36(23)5)18-8-9-21-19(12-18)24(28)20(25(34-21)38-6)13-31-11-7-10-26(3,29)30;1-14(25(4,28)29)30-11-19-23(27)18-10-17(8-9-20(18)33-24(19)37-7)26(36,21-12-31-15(2)34(21)5)22-13-32-16(3)35(22)6/h7-8,11,14-17,22,44H,9-10,12-13,18H2,1-6H3;4-7,10-12,15,41H,8-9,13-14H2,1-3H3;8-9,12,14-15,31,37H,7,10-11,13H2,1-6H3;8-10,12-14,30,36H,11H2,1-7H3/t;;;14-/m...0/s1
• InChIKey: GIYFUCARVZAVFJ-UFVCJTMNSA-N
• XLogP: 18.84
• TPSA: 386.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 32
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2318.24
LogP ≤ 5	18.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The IUPAC name of [4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (CID 158270317) is [4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

What is the SMILES notation for [4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The canonical SMILES for [4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is COc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1CN1CCn2c(C)nnc2C1.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(n2ccc(C(C)(F)F)n2)CC1.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNCCCC(C)(F)F.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN[C@@H](C)C(C)(F)F.

What is the InChIKey of [4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The InChIKey is GIYFUCARVZAVFJ-UFVCJTMNSA-N. The full InChI is InChI=1S/C32H37ClF2N8O2.C28H26ClF3N8O2.C27H33ClF2N6O2.C26H31ClF2N6O2/c1-19-36-16-27(40(19)4)32(44,28-17-37-20(2)41(28)5)21-7-8-25-23(15-21)29(33)24(30(38-25)45-6)18-42-12-9-22(10-13-42)43-14-11-26(39-43)31(3,34)35;1-16-36-37-24-14-39(8-9-40(16)24)13-20-25(29)19-10-17(4-5-21(19)35-26(20)42-3)27(41,23-12-33-15-38(23)2)18-6-7-34-22(11-18)28(30,31)32;1-16-32-14-22(35(16)4)27(37,23-15-33-17(2)36(23)5)18-8-9-21-19(12-18)24(28)20(25(34-21)38-6)13-31-11-7-10-26(3,29)30;1-14(25(4,28)29)30-11-19-23(27)18-10-17(8-9-20(18)33-24(19)37-7)26(36,21-12-31-15(2)34(21)5)22-13-32-16(3)35(22)6/h7-8,11,14-17,22,44H,9-10,12-13,18H2,1-6H3;4-7,10-12,15,41H,8-9,13-14H2,1-3H3;8-9,12,14-15,31,37H,7,10-11,13H2,1-6H3;8-10,12-14,30,36H,11H2,1-7H3/t;;;14-/m...0/s1.

What are the key properties of [4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

[4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 2318.24 g/mol, XLogP of 18.84, 32 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[[[(2S)-3,3-difluorobutan-2-yl]amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[(4,4-difluoropentylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 158270317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).