6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C123H114Cl4F5N33 — CID 157469471

About 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 157469471) has the molecular formula C123H114Cl4F5N33 and a molecular weight of 2291.30 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 157469471
• Molecular Formula: C123H114Cl4F5N33
• Molecular Weight: 2291.30 g/mol
• Exact Mass: 2287.86
• IUPAC Name: 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-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(C)(C)C(F)F)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(NC(C4=CN(C5CCNCC5)NN4)c4cccnc4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@@H](c4cccnc4)c4cn(C)nn4)cc23)cc1Cl
• InChI: InChI=1S/C34H31F3N8.C33H34F2N8.C30H29Cl2N9.C26H20Cl2N8/c1-4-21-17-40-30-22(16-38)11-23(12-26(30)29(21)41-19-32(2,3)34(35,36)37)42-31(25-7-5-9-27-24(25)8-6-10-39-27)28-18-45(44-43-28)33-13-20(14-33)15-33;1-7-20-17-38-29-21(16-36)14-22(15-25(29)28(20)39-19-32(2,3)4)40-30(24-10-8-12-26-23(24)11-9-13-37-26)27-18-43(42-41-27)33(5,6)31(34)35;1-18-4-5-21(12-25(18)31)37-28-20(14-33)16-36-30-24(28)11-22(13-26(30)32)38-29(19-3-2-8-35-15-19)27-17-41(40-39-27)23-6-9-34-10-7-23;1-15-5-6-18(9-21(15)27)32-24-17(11-29)13-31-26-20(24)8-19(10-22(26)28)33-25(16-4-3-7-30-12-16)23-14-36(2)35-34-23/h1,5-12,17-18,20,31,42-44H,13-15,19H2,2-3H3,(H,40,41);1,8-15,17-18,30-31,40-42H,19H2,2-6H3,(H,38,39);2-5,8,11-13,15-17,23,29,34,38-40H,6-7,9-10H2,1H3,(H,36,37);3-10,12-14,25,33H,1-2H3,(H,31,32)/t20?,31-,33?;30-;;25-/m00.0/s1
• InChIKey: BUVYLTOWUPFPLZ-OOOJLVPDSA-N
• XLogP: 25.09
• TPSA: 419.16 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2291.30
LogP ≤ 5	25.09
H-Bond Donors ≤ 5	15
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 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 157469471) is 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-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 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-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(C)(C)C(F)F)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(NC(C4=CN(C5CCNCC5)NN4)c4cccnc4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@@H](c4cccnc4)c4cn(C)nn4)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is BUVYLTOWUPFPLZ-OOOJLVPDSA-N. The full InChI is InChI=1S/C34H31F3N8.C33H34F2N8.C30H29Cl2N9.C26H20Cl2N8/c1-4-21-17-40-30-22(16-38)11-23(12-26(30)29(21)41-19-32(2,3)34(35,36)37)42-31(25-7-5-9-27-24(25)8-6-10-39-27)28-18-45(44-43-28)33-13-20(14-33)15-33;1-7-20-17-38-29-21(16-36)14-22(15-25(29)28(20)39-19-32(2,3)4)40-30(24-10-8-12-26-23(24)11-9-13-37-26)27-18-43(42-41-27)33(5,6)31(34)35;1-18-4-5-21(12-25(18)31)37-28-20(14-33)16-36-30-24(28)11-22(13-26(30)32)38-29(19-3-2-8-35-15-19)27-17-41(40-39-27)23-6-9-34-10-7-23;1-15-5-6-18(9-21(15)27)32-24-17(11-29)13-31-26-20(24)8-19(10-22(26)28)33-25(16-4-3-7-30-12-16)23-14-36(2)35-34-23/h1,5-12,17-18,20,31,42-44H,13-15,19H2,2-3H3,(H,40,41);1,8-15,17-18,30-31,40-42H,19H2,2-6H3,(H,38,39);2-5,8,11-13,15-17,23,29,34,38-40H,6-7,9-10H2,1H3,(H,36,37);3-10,12-14,25,33H,1-2H3,(H,31,32)/t20?,31-,33?;30-;;25-/m00.0/s1.

What are the key properties of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2291.30 g/mol, XLogP of 25.09, 29 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(1-methyltriazol-4-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 157469471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).