6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

C126H125Cl4F10N33O2S2 — CID 158108836

About 6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (PubChem CID 158108836) has the molecular formula C126H125Cl4F10N33O2S2 and a molecular weight of 2529.54 g/mol. Its IUPAC name is 6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile
• PubChem CID: 158108836
• Molecular Formula: C126H125Cl4F10N33O2S2
• Molecular Weight: 2529.54 g/mol
• Exact Mass: 2525.87
• IUPAC Name: 6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-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)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccn(C)c3=O)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4csc5ccccc45)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCN5CCOCC5)NN4)c4cscn4)cc23)cc1Cl
• InChI: InChI=1S/C37H38Cl2N8S.C30H27F7N8.C30H31F3N8O.C29H29Cl2N9OS/c1-22-9-10-24(16-30(22)38)42-34-23(18-40)19-41-35-28(34)15-25(17-31(35)39)43-36(29-21-48-33-8-6-5-7-27(29)33)32-20-47(45-44-32)26-11-13-46(14-12-26)37(2,3)4;1-5-17-13-39-25-18(12-38)10-19(11-21(25)24(17)40-15-27(3,4)29(32,33)34)42-26(20-6-7-23(31)41-16(20)2)22-14-45(44-43-22)28(8-9-28)30(35,36)37;1-6-18-15-35-25-19(14-34)12-20(13-22(25)24(18)36-17-28(2,3)4)37-26(21-8-7-11-40(5)27(21)42)23-16-41(39-38-23)29(9-10-29)30(31,32)33;1-18-2-3-20(11-23(18)30)35-27-19(13-32)14-33-28-22(27)10-21(12-24(28)31)36-29(26-16-42-17-34-26)25-15-40(38-37-25)5-4-39-6-8-41-9-7-39/h5-10,15-17,19-21,26,36,43-45H,11-14H2,1-4H3,(H,41,42);1,6-7,10-11,13-14,26,42-44H,8-9,15H2,2-4H3,(H,39,40);1,7-8,11-13,15-16,26,37-39H,9-10,17H2,2-5H3,(H,35,36);2-3,10-12,14-17,29,36-38H,4-9H2,1H3,(H,33,35)/t36-;2*26-;29-/m0001/s1
• InChIKey: FQEBRSOSSYJECX-WQHAIMIISA-N
• XLogP: 25.84
• TPSA: 415.65 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 31
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2529.54
LogP ≤ 5	25.84
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The IUPAC name of 6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (CID 158108836) is 6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

What is the SMILES notation for 6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The canonical SMILES for 6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-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)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccn(C)c3=O)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4csc5ccccc45)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCN5CCOCC5)NN4)c4cscn4)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The InChIKey is FQEBRSOSSYJECX-WQHAIMIISA-N. The full InChI is InChI=1S/C37H38Cl2N8S.C30H27F7N8.C30H31F3N8O.C29H29Cl2N9OS/c1-22-9-10-24(16-30(22)38)42-34-23(18-40)19-41-35-28(34)15-25(17-31(35)39)43-36(29-21-48-33-8-6-5-7-27(29)33)32-20-47(45-44-32)26-11-13-46(14-12-26)37(2,3)4;1-5-17-13-39-25-18(12-38)10-19(11-21(25)24(17)40-15-27(3,4)29(32,33)34)42-26(20-6-7-23(31)41-16(20)2)22-14-45(44-43-22)28(8-9-28)30(35,36)37;1-6-18-15-35-25-19(14-34)12-20(13-22(25)24(18)36-17-28(2,3)4)37-26(21-8-7-11-40(5)27(21)42)23-16-41(39-38-23)29(9-10-29)30(31,32)33;1-18-2-3-20(11-23(18)30)35-27-19(13-32)14-33-28-22(27)10-21(12-24(28)31)36-29(26-16-42-17-34-26)25-15-40(38-37-25)5-4-39-6-8-41-9-7-39/h5-10,15-17,19-21,26,36,43-45H,11-14H2,1-4H3,(H,41,42);1,6-7,10-11,13-14,26,42-44H,8-9,15H2,2-4H3,(H,39,40);1,7-8,11-13,15-16,26,37-39H,9-10,17H2,2-5H3,(H,35,36);2-3,10-12,14-17,29,36-38H,4-9H2,1H3,(H,33,35)/t36-;2*26-;29-/m0001/s1.

What are the key properties of 6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile has a molecular weight of 2529.54 g/mol, XLogP of 25.84, 31 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-1-benzothiophen-3-yl-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methyl-2-oxo-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile is sourced from PubChem (CID 158108836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).