benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

C133H120Cl4F6N32O2 — CID 158222885

About benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (PubChem CID 158222885) has the molecular formula C133H120Cl4F6N32O2 and a molecular weight of 2454.44 g/mol. Its IUPAC name is benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile
• PubChem CID: 158222885
• Molecular Formula: C133H120Cl4F6N32O2
• Molecular Weight: 2454.44 g/mol
• Exact Mass: 2450.89
• IUPAC Name: benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]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)CC4)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(NC(C4=CN(C5CCN(C(=O)OCc6ccccc6)CC5)NN4)c4cccnc4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(NC(c4cccnc4)c4cn(C)cn4)cc23)cc1Cl
• InChI: InChI=1S/C38H35Cl2N9O2.C35H33F3N8.C33H31F3N8.C27H21Cl2N7/c1-24-9-10-28(17-32(24)39)44-35-27(19-41)21-43-37-31(35)16-29(18-33(37)40)45-36(26-8-5-13-42-20-26)34-22-49(47-46-34)30-11-14-48(15-12-30)38(50)51-23-25-6-3-2-4-7-25;1-4-21-18-41-31-22(17-39)15-24(16-27(31)30(21)42-20-33(2,3)35(36,37)38)43-32(26-7-5-9-28-25(26)8-6-14-40-28)29-19-46(45-44-29)34(12-13-34)23-10-11-23;1-5-20-17-39-29-21(16-37)14-22(15-25(29)28(20)40-19-31(2,3)33(34,35)36)41-30(27-18-44(43-42-27)32(4)11-12-32)24-8-6-10-26-23(24)9-7-13-38-26;1-16-5-6-19(9-22(16)28)34-25-18(11-30)13-32-27-21(25)8-20(10-23(27)29)35-26(17-4-3-7-31-12-17)24-14-36(2)15-33-24/h2-10,13,16-18,20-22,30,36,45-47H,11-12,14-15,23H2,1H3,(H,43,44);1,5-9,14-16,18-19,23,32,43-45H,10-13,20H2,2-3H3,(H,41,42);1,6-10,13-15,17-18,30,41-43H,11-12,19H2,2-4H3,(H,39,40);3-10,12-15,26,35H,1-2H3,(H,32,34)/t;32-;30-;/m.00./s1
• InChIKey: GDLMALYAJRXPGD-ANMJHQJDSA-N
• XLogP: 28.18
• TPSA: 423.78 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2454.44
LogP ≤ 5	28.18
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The IUPAC name of benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (CID 158222885) is benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

What is the SMILES notation for benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The canonical SMILES for benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]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)CC4)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(NC(C4=CN(C5CCN(C(=O)OCc6ccccc6)CC5)NN4)c4cccnc4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(NC(c4cccnc4)c4cn(C)cn4)cc23)cc1Cl.

What is the InChIKey of benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The InChIKey is GDLMALYAJRXPGD-ANMJHQJDSA-N. The full InChI is InChI=1S/C38H35Cl2N9O2.C35H33F3N8.C33H31F3N8.C27H21Cl2N7/c1-24-9-10-28(17-32(24)39)44-35-27(19-41)21-43-37-31(35)16-29(18-33(37)40)45-36(26-8-5-13-42-20-26)34-22-49(47-46-34)30-11-14-48(15-12-30)38(50)51-23-25-6-3-2-4-7-25;1-4-21-18-41-31-22(17-39)15-24(16-27(31)30(21)42-20-33(2,3)35(36,37)38)43-32(26-7-5-9-28-25(26)8-6-14-40-28)29-19-46(45-44-29)34(12-13-34)23-10-11-23;1-5-20-17-39-29-21(16-37)14-22(15-25(29)28(20)40-19-31(2,3)33(34,35)36)41-30(27-18-44(43-42-27)32(4)11-12-32)24-8-6-10-26-23(24)9-7-13-38-26;1-16-5-6-19(9-22(16)28)34-25-18(11-30)13-32-27-21(25)8-20(10-23(27)29)35-26(17-4-3-7-31-12-17)24-14-36(2)15-33-24/h2-10,13,16-18,20-22,30,36,45-47H,11-12,14-15,23H2,1H3,(H,43,44);1,5-9,14-16,18-19,23,32,43-45H,10-13,20H2,2-3H3,(H,41,42);1,6-10,13-15,17-18,30,41-43H,11-12,19H2,2-4H3,(H,39,40);3-10,12-15,26,35H,1-2H3,(H,32,34)/t;32-;30-;/m.00./s1.

What are the key properties of benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile has a molecular weight of 2454.44 g/mol, XLogP of 28.18, 32 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[5-[[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(1-methylimidazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile is sourced from PubChem (CID 158222885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).