8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine

C117H115Cl4F11N28O2S — CID 158326127

About 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine

8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine (PubChem CID 158326127) has the molecular formula C117H115Cl4F11N28O2S and a molecular weight of 2328.26 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine
• PubChem CID: 158326127
• Molecular Formula: C117H115Cl4F11N28O2S
• Molecular Weight: 2328.26 g/mol
• Exact Mass: 2324.81
• IUPAC Name: 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)C)NN3)c3cccnc3C)cc2c1N[C@H](C)c1ccccc1.C#Cc1cnc2c(Cl)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(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)S(C)(=O)=O.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3C)cc2c1N[C@H](C)c1ccccc1
• InChI: InChI=1S/C31H32ClN7.C29H27ClF7N7.C29H30ClF4N7O2S.C28H26ClN7/c1-6-22-17-34-30-26(29(22)35-20(4)23-11-8-7-9-12-23)15-24(16-27(30)32)36-31(25-13-10-14-33-21(25)5)28-18-39(19(2)3)38-37-28;1-5-16-12-38-24-19(23(16)39-14-26(3,4)28(32,33)34)10-17(11-20(24)30)41-25(18-6-7-22(31)40-15(18)2)21-13-44(43-42-21)27(8-9-27)29(35,36)37;1-6-17-13-35-25-20(24(17)36-15-27(3,4)44(5,42)43)11-18(12-21(25)30)38-26(19-7-8-23(31)37-16(19)2)22-14-41(40-39-22)28(9-10-28)29(32,33)34;1-4-19-15-31-27-23(26(19)33-17(2)20-9-6-5-7-10-20)13-21(14-24(27)29)34-28(25-16-32-36-35-25)22-11-8-12-30-18(22)3/h1,7-20,31,36-38H,2-5H3,(H,34,35);1,6-7,10-13,25,41-43H,8-9,14H2,2-4H3,(H,38,39);1,7-8,11-14,26,38-40H,9-10,15H2,2-5H3,(H,35,36);1,5-17,28,32,34-36H,2-3H3,(H,31,33)/t20-,31+;25-;26-;17-,28+/m1001/s1
• InChIKey: GPKTZSJCQIFWDW-IEALSJOGSA-N
• XLogP: 24.31
• TPSA: 351.49 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2328.26
LogP ≤ 5	24.31
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

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 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine?

The IUPAC name of 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine (CID 158326127) is 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine.

What is the SMILES notation for 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine?

The canonical SMILES for 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)C)NN3)c3cccnc3C)cc2c1N[C@H](C)c1ccccc1.C#Cc1cnc2c(Cl)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(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)S(C)(=O)=O.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3C)cc2c1N[C@H](C)c1ccccc1.

What is the InChIKey of 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine?

The InChIKey is GPKTZSJCQIFWDW-IEALSJOGSA-N. The full InChI is InChI=1S/C31H32ClN7.C29H27ClF7N7.C29H30ClF4N7O2S.C28H26ClN7/c1-6-22-17-34-30-26(29(22)35-20(4)23-11-8-7-9-12-23)15-24(16-27(30)32)36-31(25-13-10-14-33-21(25)5)28-18-39(19(2)3)38-37-28;1-5-16-12-38-24-19(23(16)39-14-26(3,4)28(32,33)34)10-17(11-20(24)30)41-25(18-6-7-22(31)40-15(18)2)21-13-44(43-42-21)27(8-9-27)29(35,36)37;1-6-17-13-35-25-20(24(17)36-15-27(3,4)44(5,42)43)11-18(12-21(25)30)38-26(19-7-8-23(31)37-16(19)2)22-14-41(40-39-22)28(9-10-28)29(32,33)34;1-4-19-15-31-27-23(26(19)33-17(2)20-9-6-5-7-10-20)13-21(14-24(27)29)34-28(25-16-32-36-35-25)22-11-8-12-30-18(22)3/h1,7-20,31,36-38H,2-5H3,(H,34,35);1,6-7,10-13,25,41-43H,8-9,14H2,2-4H3,(H,38,39);1,7-8,11-14,26,38-40H,9-10,15H2,2-5H3,(H,35,36);1,5-17,28,32,34-36H,2-3H3,(H,31,33)/t20-,31+;25-;26-;17-,28+/m1001/s1.

What are the key properties of 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine?

8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine has a molecular weight of 2328.26 g/mol, XLogP of 24.31, 32 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2-methyl-2-methylsulfonylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine is sourced from PubChem (CID 158326127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).