8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

C113H111Cl6F5N30 — CID 159053177

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 159053177) has the molecular formula C113H111Cl6F5N30 and a molecular weight of 2197.05 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 159053177
• Molecular Formula: C113H111Cl6F5N30
• Molecular Weight: 2197.05 g/mol
• Exact Mass: 2192.77
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC4(C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cccnc4C)cc23)cc1Cl.Cc1ccc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)C2=CNNN2)cn1
• InChI: InChI=1S/C31H32ClF4N7.C30H35ClFN7.2C26H22Cl2N8/c1-5-18-14-37-27-22(26(18)38-16-29(3,4)31(34,35)36)12-20(13-23(27)32)40-28(21-8-9-25(33)39-17(21)2)24-15-43(42-41-24)30(10-11-30)19-6-7-19;1-7-19-14-33-27-22(26(19)34-16-29(3,4)5)12-20(13-23(27)31)36-28(21-8-9-25(32)35-18(21)2)24-15-39(38-37-24)17-30(6)10-11-30;1-14-3-6-18(8-21(14)27)33-24-17(10-29)12-31-26-20(24)7-19(9-22(26)28)34-25(23-13-32-36-35-23)16-5-4-15(2)30-11-16;1-14-5-6-17(9-21(14)27)33-24-16(11-29)12-31-25-20(24)8-18(10-22(25)28)34-26(23-13-32-36-35-23)19-4-3-7-30-15(19)2/h1,8-9,12-15,19,28,40-42H,6-7,10-11,16H2,2-4H3,(H,37,38);1,8-9,12-15,28,36-38H,10-11,16-17H2,2-6H3,(H,33,34);3-9,11-13,25,32,34-36H,1-2H3,(H,31,33);3-10,12-13,26,32,34-36H,1-2H3,(H,31,33)/t2*28-;25-;26-/m0000/s1
• InChIKey: JXNMDCSIFOKFGO-DTFNWKFCSA-N
• XLogP: 24.82
• TPSA: 373.72 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2197.05
LogP ≤ 5	24.82
H-Bond Donors ≤ 5	18
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-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 159053177) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC4(C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cccnc4C)cc23)cc1Cl.Cc1ccc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)C2=CNNN2)cn1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The InChIKey is JXNMDCSIFOKFGO-DTFNWKFCSA-N. The full InChI is InChI=1S/C31H32ClF4N7.C30H35ClFN7.2C26H22Cl2N8/c1-5-18-14-37-27-22(26(18)38-16-29(3,4)31(34,35)36)12-20(13-23(27)32)40-28(21-8-9-25(33)39-17(21)2)24-15-43(42-41-24)30(10-11-30)19-6-7-19;1-7-19-14-33-27-22(26(19)34-16-29(3,4)5)12-20(13-23(27)31)36-28(21-8-9-25(32)35-18(21)2)24-15-39(38-37-24)17-30(6)10-11-30;1-14-3-6-18(8-21(14)27)33-24-17(10-29)12-31-26-20(24)7-19(9-22(26)28)34-25(23-13-32-36-35-23)16-5-4-15(2)30-11-16;1-14-5-6-17(9-21(14)27)33-24-16(11-29)12-31-25-20(24)8-18(10-22(25)28)34-26(23-13-32-36-35-23)19-4-3-7-30-15(19)2/h1,8-9,12-15,19,28,40-42H,6-7,10-11,16H2,2-4H3,(H,37,38);1,8-9,12-15,28,36-38H,10-11,16-17H2,2-6H3,(H,33,34);3-9,11-13,25,32,34-36H,1-2H3,(H,31,33);3-10,12-13,26,32,34-36H,1-2H3,(H,31,33)/t2*28-;25-;26-/m0000/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 2197.05 g/mol, XLogP of 24.82, 29 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(6-methyl-3-pyridinyl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(1-methylcyclopropyl)methyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 159053177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).