8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C125H119Cl4F7N34 — CID 159778136

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 159778136) has the molecular formula C125H119Cl4F7N34 and a molecular weight of 2372.36 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 159778136
• Molecular Formula: C125H119Cl4F7N34
• Molecular Weight: 2372.36 g/mol
• Exact Mass: 2368.90
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C(CF)CF)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.CCN1CC[C@@H](N2C=C(C(Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)c3cccnc3)NN2)C1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(NC(C4=CN([C@@H]5CCNC5)NN4)c4cccnc4)cc23)cc1Cl
• InChI: InChI=1S/C33H29F5N8.C32H32F2N8.C31H31Cl2N9.C29H27Cl2N9/c1-4-19-16-41-28-20(15-39)13-21(14-24(28)27(19)42-18-31(2,3)33(36,37)38)43-29(23-7-5-9-25-22(23)8-6-12-40-25)26-17-46(45-44-26)32(10-11-32)30(34)35;1-5-20-17-37-30-21(16-35)12-22(13-26(30)29(20)38-19-32(2,3)4)39-31(28-18-42(41-40-28)23(14-33)15-34)25-8-6-10-27-24(25)9-7-11-36-27;1-3-41-10-8-24(17-41)42-18-28(39-40-42)30(20-5-4-9-35-15-20)38-23-11-25-29(37-22-7-6-19(2)26(32)12-22)21(14-34)16-36-31(25)27(33)13-23;1-17-4-5-20(10-24(17)30)36-27-19(12-32)14-35-29-23(27)9-21(11-25(29)31)37-28(18-3-2-7-33-13-18)26-16-40(39-38-26)22-6-8-34-15-22/h1,5-9,12-14,16-17,29-30,43-45H,10-11,18H2,2-3H3,(H,41,42);1,6-13,17-18,23,31,39-41H,14-15,19H2,2-4H3,(H,37,38);4-7,9,11-13,15-16,18,24,30,38-40H,3,8,10,17H2,1-2H3,(H,36,37);2-5,7,9-11,13-14,16,22,28,34,37-39H,6,8,15H2,1H3,(H,35,36)/t29-;31-;24-,30?;22-,28?/m0011/s1
• InChIKey: NGZXOTCXXXFPTL-BCWPIHFRSA-N
• XLogP: 24.29
• TPSA: 418.99 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2372.36
LogP ≤ 5	24.29
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 159778136) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C(CF)CF)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.CCN1CC[C@@H](N2C=C(C(Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)c3cccnc3)NN2)C1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(NC(C4=CN([C@@H]5CCNC5)NN4)c4cccnc4)cc23)cc1Cl.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is NGZXOTCXXXFPTL-BCWPIHFRSA-N. The full InChI is InChI=1S/C33H29F5N8.C32H32F2N8.C31H31Cl2N9.C29H27Cl2N9/c1-4-19-16-41-28-20(15-39)13-21(14-24(28)27(19)42-18-31(2,3)33(36,37)38)43-29(23-7-5-9-25-22(23)8-6-12-40-25)26-17-46(45-44-26)32(10-11-32)30(34)35;1-5-20-17-37-30-21(16-35)12-22(13-26(30)29(20)38-19-32(2,3)4)39-31(28-18-42(41-40-28)23(14-33)15-34)25-8-6-10-27-24(25)9-7-11-36-27;1-3-41-10-8-24(17-41)42-18-28(39-40-42)30(20-5-4-9-35-15-20)38-23-11-25-29(37-22-7-6-19(2)26(32)12-22)21(14-34)16-36-31(25)27(33)13-23;1-17-4-5-20(10-24(17)30)36-27-19(12-32)14-35-29-23(27)9-21(11-25(29)31)37-28(18-3-2-7-33-13-18)26-16-40(39-38-26)22-6-8-34-15-22/h1,5-9,12-14,16-17,29-30,43-45H,10-11,18H2,2-3H3,(H,41,42);1,6-13,17-18,23,31,39-41H,14-15,19H2,2-4H3,(H,37,38);4-7,9,11-13,15-16,18,24,30,38-40H,3,8,10,17H2,1-2H3,(H,36,37);2-5,7,9-11,13-14,16,22,28,34,37-39H,6,8,15H2,1H3,(H,35,36)/t29-;31-;24-,30?;22-,28?/m0011/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2372.36 g/mol, XLogP of 24.29, 33 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[[3-[(3R)-1-ethylpyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[pyridin-3-yl-[3-[(3R)-pyrrolidin-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 159778136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).