6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

C120H114Cl6F7N33S — CID 157095235

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 157095235) has the molecular formula C120H114Cl6F7N33S and a molecular weight of 2396.23 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 157095235
• Molecular Formula: C120H114Cl6F7N33S
• Molecular Weight: 2396.23 g/mol
• Exact Mass: 2391.77
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-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)c3csc4cnccc34)cc2c1NCC(C)(C)C.Cc1cncc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)C2=CN(C3CCN(C(C)(C)C)CC3)NN2)c1.Cc1cncc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)C2=CNNN2)c1.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5(C(F)F)CC5)NN4)c4ccc(F)nc4C)cc23)cc1F
• InChI: InChI=1S/C35H39Cl2N9.C30H29ClF3N7S.C29H24ClF4N9.C26H22Cl2N8/c1-21-12-23(18-39-17-21)33(31-20-46(44-43-31)27-8-10-45(11-9-27)35(3,4)5)42-26-13-28-32(41-25-7-6-22(2)29(36)14-25)24(16-38)19-40-34(28)30(37)15-26;1-5-17-12-36-26-20(25(17)37-16-28(2,3)4)10-18(11-22(26)31)38-27(21-15-42-24-13-35-9-6-19(21)24)23-14-41(40-39-23)29(7-8-29)30(32,33)34;1-14-19(3-4-24(32)38-14)27(23-13-43(42-41-23)29(5-6-29)28(33)34)39-17-7-20-25(40-18-9-22(31)15(2)36-12-18)16(10-35)11-37-26(20)21(30)8-17;1-14-5-16(11-30-10-14)25(23-13-32-36-35-23)34-19-6-20-24(33-18-4-3-15(2)21(27)7-18)17(9-29)12-31-26(20)22(28)8-19/h6-7,12-15,17-20,27,33,42-44H,8-11H2,1-5H3,(H,40,41);1,6,9-15,27,38-40H,7-8,16H2,2-4H3,(H,36,37);3-4,7-9,11-13,27-28,39,41-42H,5-6H2,1-2H3,(H,37,40);3-8,10-13,25,32,34-36H,1-2H3,(H,31,33)/t33-;2*27-;25-/m0000/s1
• InChIKey: AFDDJKCPBXMANC-GIEHOMRYSA-N
• XLogP: 27.18
• TPSA: 404.85 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2396.23
LogP ≤ 5	27.18
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

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)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 157095235) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-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)c3csc4cnccc34)cc2c1NCC(C)(C)C.Cc1cncc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)C2=CN(C3CCN(C(C)(C)C)CC3)NN2)c1.Cc1cncc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)C2=CNNN2)c1.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5(C(F)F)CC5)NN4)c4ccc(F)nc4C)cc23)cc1F.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The InChIKey is AFDDJKCPBXMANC-GIEHOMRYSA-N. The full InChI is InChI=1S/C35H39Cl2N9.C30H29ClF3N7S.C29H24ClF4N9.C26H22Cl2N8/c1-21-12-23(18-39-17-21)33(31-20-46(44-43-31)27-8-10-45(11-9-27)35(3,4)5)42-26-13-28-32(41-25-7-6-22(2)29(36)14-25)24(16-38)19-40-34(28)30(37)15-26;1-5-17-12-36-26-20(25(17)37-16-28(2,3)4)10-18(11-22(26)31)38-27(21-15-42-24-13-35-9-6-19(21)24)23-14-41(40-39-23)29(7-8-29)30(32,33)34;1-14-19(3-4-24(32)38-14)27(23-13-43(42-41-23)29(5-6-29)28(33)34)39-17-7-20-25(40-18-9-22(31)15(2)36-12-18)16(10-35)11-37-26(20)21(30)8-17;1-14-5-16(11-30-10-14)25(23-13-32-36-35-23)34-19-6-20-24(33-18-4-3-15(2)21(27)7-18)17(9-29)12-31-26(20)22(28)8-19/h6-7,12-15,17-20,27,33,42-44H,8-11H2,1-5H3,(H,40,41);1,6,9-15,27,38-40H,7-8,16H2,2-4H3,(H,36,37);3-4,7-9,11-13,27-28,39,41-42H,5-6H2,1-2H3,(H,37,40);3-8,10-13,25,32,34-36H,1-2H3,(H,31,33)/t33-;2*27-;25-/m0000/s1.

What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 2396.23 g/mol, XLogP of 27.18, 28 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(5-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 157095235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).