8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

C120H113Cl3F11N33O3S — CID 161265922

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (PubChem CID 161265922) has the molecular formula C120H113Cl3F11N33O3S and a molecular weight of 2412.86 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile
• PubChem CID: 161265922
• Molecular Formula: C120H113Cl3F11N33O3S
• Molecular Weight: 2412.86 g/mol
• Exact Mass: 2409.83
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.COCCOCCN1C=C([C@@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(C)c4)c3c2)c2cccnc2)NN1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4cc(C#N)cs4)cc23)cc1Cl.Cc1ccc([C@H](Nc2cc(C#N)c3ncc(C#N)c(NCC4(C(C)(F)F)CCC4)c3c2)C2=CN(C3(C(F)F)CC3)NN2)c(C)n1
• InChI: InChI=1S/C32H33F4N9.C30H30ClFN8O2.C30H28F6N8.C28H22Cl2N8OS/c1-18-5-6-23(19(2)41-18)28(25-16-45(44-43-25)32(9-10-32)29(33)34)42-22-11-20(13-37)26-24(12-22)27(21(14-38)15-39-26)40-17-31(7-4-8-31)30(3,35)36;1-19-12-22(5-6-26(19)32)36-28-21(15-33)17-35-30-24(28)13-23(14-25(30)31)37-29(20-4-3-7-34-16-20)27-18-40(39-38-27)8-9-42-11-10-41-2;1-5-17-13-38-25-18(12-37)10-19(11-21(25)24(17)39-15-28(3,4)30(34,35)36)41-26(20-6-7-23(31)40-16(20)2)22-14-44(43-42-22)29(8-9-29)27(32)33;1-15-2-3-18(6-22(15)29)34-26-17(9-32)10-33-27-21(26)5-19(7-23(27)30)35-28(25-4-16(8-31)14-40-25)24-11-38(37-36-24)20-12-39-13-20/h5-6,11-12,15-16,28-29,42-44H,4,7-10,17H2,1-3H3,(H,39,40);3-7,12-14,16-18,29,37-39H,8-11H2,1-2H3,(H,35,36);1,6-7,10-11,13-14,26-27,41-43H,8-9,15H2,2-4H3,(H,38,39);2-7,10-11,14,20,28,35-37H,12-13H2,1H3,(H,33,34)/t28-;29-;26-;28-/m0001/s1
• InChIKey: VDELRWQATXCXMS-QLMGWOBCSA-N
• XLogP: 23.84
• TPSA: 466.10 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 38
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2412.86
LogP ≤ 5	23.84
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (CID 161265922) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.COCCOCCN1C=C([C@@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(C)c4)c3c2)c2cccnc2)NN1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4cc(C#N)cs4)cc23)cc1Cl.Cc1ccc([C@H](Nc2cc(C#N)c3ncc(C#N)c(NCC4(C(C)(F)F)CCC4)c3c2)C2=CN(C3(C(F)F)CC3)NN2)c(C)n1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The InChIKey is VDELRWQATXCXMS-QLMGWOBCSA-N. The full InChI is InChI=1S/C32H33F4N9.C30H30ClFN8O2.C30H28F6N8.C28H22Cl2N8OS/c1-18-5-6-23(19(2)41-18)28(25-16-45(44-43-25)32(9-10-32)29(33)34)42-22-11-20(13-37)26-24(12-22)27(21(14-38)15-39-26)40-17-31(7-4-8-31)30(3,35)36;1-19-12-22(5-6-26(19)32)36-28-21(15-33)17-35-30-24(28)13-23(14-25(30)31)37-29(20-4-3-7-34-16-20)27-18-40(39-38-27)8-9-42-11-10-41-2;1-5-17-13-38-25-18(12-37)10-19(11-21(25)24(17)39-15-28(3,4)30(34,35)36)41-26(20-6-7-23(31)40-16(20)2)22-14-44(43-42-22)29(8-9-29)27(32)33;1-15-2-3-18(6-22(15)29)34-26-17(9-32)10-33-27-21(26)5-19(7-23(27)30)35-28(25-4-16(8-31)14-40-25)24-11-38(37-36-24)20-12-39-13-20/h5-6,11-12,15-16,28-29,42-44H,4,7-10,17H2,1-3H3,(H,39,40);3-7,12-14,16-18,29,37-39H,8-11H2,1-2H3,(H,35,36);1,6-7,10-11,13-14,26-27,41-43H,8-9,15H2,2-4H3,(H,38,39);2-7,10-11,14,20,28,35-37H,12-13H2,1H3,(H,33,34)/t28-;29-;26-;28-/m0001/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile has a molecular weight of 2412.86 g/mol, XLogP of 23.84, 38 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[2-(2-methoxyethoxy)ethyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;4-[[1-(1,1-difluoroethyl)cyclobutyl]methylamino]-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile is sourced from PubChem (CID 161265922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).