[4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol

C139H161Cl5F8N32O10 — CID 162206647

About [4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol

[4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 162206647) has the molecular formula C139H161Cl5F8N32O10 and a molecular weight of 2769.28 g/mol. Its IUPAC name is [4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
• PubChem CID: 162206647
• Molecular Formula: C139H161Cl5F8N32O10
• Molecular Weight: 2769.28 g/mol
• Exact Mass: 2765.14
• IUPAC Name: [4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
• SMILES: CCC(NCc1c(OC)nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c1Cl)C(C)(F)F.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN(C)CC(C)(F)F.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)c1CNCCC(C)(F)F.[C-]#[N+]c1ccc(C(O)(c2ccc3nc(OC)c(CN4CCC(C)CC4)c(Cl)c3c2)c2cncn2C)cn1
• InChI: InChI=1S/C32H37ClF2N8O2.C28H29ClN6O2.C27H33ClF2N6O2.2C26H31ClF2N6O2/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;1-18-9-11-35(12-10-18)16-22-26(29)21-13-19(5-7-23(21)33-27(22)37-4)28(36,24-15-31-17-34(24)3)20-6-8-25(30-2)32-14-20;1-8-21(26(4,29)30)33-12-19-24(28)18-11-17(9-10-20(18)34-25(19)38-7)27(37,22-13-31-15(2)35(22)5)23-14-32-16(3)36(23)6;1-15-30-11-21(34(15)5)26(36,22-12-31-16(2)35(22)6)17-8-9-20-18(10-17)23(27)19(24(32-20)37-7)13-33(4)14-25(3,28)29;1-15-31-13-21(34(15)4)26(36,22-14-32-16(2)35(22)5)17-7-8-20-18(11-17)23(27)19(24(33-20)37-6)12-30-10-9-25(3,28)29/h7-8,11,14-17,22,44H,9-10,12-13,18H2,1-6H3;5-8,13-15,17-18,36H,9-12,16H2,1,3-4H3;9-11,13-14,21,33,37H,8,12H2,1-7H3;8-12,36H,13-14H2,1-7H3;7-8,11,13-14,30,36H,9-10,12H2,1-6H3
• InChIKey: ZSGXNKVGRIDOMZ-UHFFFAOYSA-N
• XLogP: 24.04
• TPSA: 440.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 40
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2769.28
LogP ≤ 5	24.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?

The IUPAC name of [4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol (CID 162206647) is [4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol.

What is the SMILES notation for [4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?

The canonical SMILES for [4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol is CCC(NCc1c(OC)nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c1Cl)C(C)(F)F.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN(C)CC(C)(F)F.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)c1CNCCC(C)(F)F.[C-]#[N+]c1ccc(C(O)(c2ccc3nc(OC)c(CN4CCC(C)CC4)c(Cl)c3c2)c2cncn2C)cn1.

What is the InChIKey of [4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?

The InChIKey is ZSGXNKVGRIDOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF2N8O2.C28H29ClN6O2.C27H33ClF2N6O2.2C26H31ClF2N6O2/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;1-18-9-11-35(12-10-18)16-22-26(29)21-13-19(5-7-23(21)33-27(22)37-4)28(36,24-15-31-17-34(24)3)20-6-8-25(30-2)32-14-20;1-8-21(26(4,29)30)33-12-19-24(28)18-11-17(9-10-20(18)34-25(19)38-7)27(37,22-13-31-15(2)35(22)5)23-14-32-16(3)36(23)6;1-15-30-11-21(34(15)5)26(36,22-12-31-16(2)35(22)6)17-8-9-20-18(10-17)23(27)19(24(32-20)37-7)13-33(4)14-25(3,28)29;1-15-31-13-21(34(15)4)26(36,22-14-32-16(2)35(22)5)17-7-8-20-18(11-17)23(27)19(24(33-20)37-6)12-30-10-9-25(3,28)29/h7-8,11,14-17,22,44H,9-10,12-13,18H2,1-6H3;5-8,13-15,17-18,36H,9-12,16H2,1,3-4H3;9-11,13-14,21,33,37H,8,12H2,1-7H3;8-12,36H,13-14H2,1-7H3;7-8,11,13-14,30,36H,9-10,12H2,1-6H3.

What are the key properties of [4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?

[4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 2769.28 g/mol, XLogP of 24.04, 40 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[(3,3-difluorobutylamino)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-[(2,2-difluoropentan-3-ylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2,2-difluoropropyl(methyl)amino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(6-isocyano-3-pyridinyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 162206647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).