6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

C₁₃₂H₁₃₅Cl₆F₆N₃₃OS — CID 159411443

About 6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 159411443) has the molecular formula C₁₃₂H₁₃₅Cl₆F₆N₃₃OS and a molecular weight of 2558.53 g/mol. Its IUPAC name is 6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 159411443
• Molecular Formula: C₁₃₂H₁₃₅Cl₆F₆N₃₃OS
• Molecular Weight: 2558.53 g/mol
• Exact Mass: 2553.93
• IUPAC Name: 6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c3cnn4C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4nn(C)cc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccc5c4CN(C4COC4)C5)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccc5scnc45)cc23)cc1Cl
• InChI: InChI=1S/C36H37Cl2N9S.C34H34Cl2N8O.2C31H32ClF3N8/c1-21-8-9-23(15-28(21)37)42-32-22(17-39)18-40-33-27(32)14-24(16-29(33)38)43-34(26-6-5-7-31-35(26)41-20-48-31)30-19-47(45-44-30)25-10-12-46(13-11-25)36(2,3)4;1-19(2)44-16-31(41-42-44)34(26-6-4-5-21-14-43(15-28(21)26)25-17-45-18-25)40-24-9-27-32(39-23-8-7-20(3)29(35)10-23)22(12-37)13-38-33(27)30(36)11-24;1-6-18-14-36-27-21(26(18)37-17-29(2,3)4)12-19(13-23(27)32)39-28(20-8-7-9-25-22(20)15-38-42(25)5)24-16-43(41-40-24)30(10-11-30)31(33,34)35;1-6-18-14-36-27-21(26(18)37-17-29(2,3)4)12-19(13-23(27)32)38-28(20-8-7-9-24-22(20)15-42(5)40-24)25-16-43(41-39-25)30(10-11-30)31(33,34)35/h5-9,14-16,18-20,25,34,43-45H,10-13H2,1-4H3,(H,40,42);4-11,13,16,19,25,34,40-42H,14-15,17-18H2,1-3H3,(H,38,39);1,7-9,12-16,28,39-41H,10-11,17H2,2-5H3,(H,36,37);1,7-9,12-16,28,38-39,41H,10-11,17H2,2-5H3,(H,36,37)/t2*34-;2*28-/m0000/s1
• InChIKey: LOPXJIVQZKNDQR-FQGPPKOXSA-N
• XLogP: 28.82
• TPSA: 368.82 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 29
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2558.53
LogP ≤ 5	28.82
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The IUPAC name of 6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 159411443) is 6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

What is the SMILES notation for 6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The canonical SMILES for 6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c3cnn4C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4nn(C)cc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccc5c4CN(C4COC4)C5)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccc5scnc45)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The InChIKey is LOPXJIVQZKNDQR-FQGPPKOXSA-N. The full InChI is InChI=1S/C36H37Cl2N9S.C34H34Cl2N8O.2C31H32ClF3N8/c1-21-8-9-23(15-28(21)37)42-32-22(17-39)18-40-33-27(32)14-24(16-29(33)38)43-34(26-6-5-7-31-35(26)41-20-48-31)30-19-47(45-44-30)25-10-12-46(13-11-25)36(2,3)4;1-19(2)44-16-31(41-42-44)34(26-6-4-5-21-14-43(15-28(21)26)25-17-45-18-25)40-24-9-27-32(39-23-8-7-20(3)29(35)10-23)22(12-37)13-38-33(27)30(36)11-24;1-6-18-14-36-27-21(26(18)37-17-29(2,3)4)12-19(13-23(27)32)39-28(20-8-7-9-25-22(20)15-38-42(25)5)24-16-43(41-40-24)30(10-11-30)31(33,34)35;1-6-18-14-36-27-21(26(18)37-17-29(2,3)4)12-19(13-23(27)32)38-28(20-8-7-9-24-22(20)15-42(5)40-24)25-16-43(41-39-25)30(10-11-30)31(33,34)35/h5-9,14-16,18-20,25,34,43-45H,10-13H2,1-4H3,(H,40,42);4-11,13,16,19,25,34,40-42H,14-15,17-18H2,1-3H3,(H,38,39);1,7-9,12-16,28,39-41H,10-11,17H2,2-5H3,(H,36,37);1,7-9,12-16,28,38-39,41H,10-11,17H2,2-5H3,(H,36,37)/t2*34-;2*28-/m0000/s1.

What are the key properties of 6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 2558.53 g/mol, XLogP of 28.82, 29 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-1,3-benzothiazol-4-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)-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 159411443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159411443 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.