6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

C124H110Cl7F5N32O2 — CID 160871329

About 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (PubChem CID 160871329) has the molecular formula C124H110Cl7F5N32O2 and a molecular weight of 2423.63 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile
• PubChem CID: 160871329
• Molecular Formula: C124H110Cl7F5N32O2
• Molecular Weight: 2423.63 g/mol
• Exact Mass: 2418.72
• IUPAC Name: 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]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)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4ccc(Cl)nc4C)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4ccc(Cl)nc4Cl)cc23)cc1Cl
• InChI: InChI=1S/C34H33FN8.C33H30F4N8.C29H25Cl3N8O.C28H22Cl4N8O/c1-5-21-17-38-30-22(16-36)11-23(12-26(30)29(21)39-19-33(2,3)4)40-32(25-8-9-27(35)31-24(25)7-6-10-37-31)28-18-43(42-41-28)34-13-20(14-34)15-34;1-5-19-16-40-28-20(15-38)13-21(14-24(28)27(19)41-18-31(2,3)33(35,36)37)42-30(26-17-45(44-43-26)32(4)10-11-32)23-8-9-25(34)29-22(23)7-6-12-39-29;1-15-3-4-18(8-23(15)30)36-27-17(10-33)11-34-28-22(27)7-19(9-24(28)31)37-29(21-5-6-26(32)35-16(21)2)25-12-40(39-38-25)20-13-41-14-20;1-14-2-3-16(7-21(14)29)35-25-15(9-33)10-34-26-20(25)6-17(8-22(26)30)36-27(19-4-5-24(31)37-28(19)32)23-11-40(39-38-23)18-12-41-13-18/h1,6-12,17-18,20,32,40-42H,13-15,19H2,2-4H3,(H,38,39);1,6-9,12-14,16-17,30,42-44H,10-11,18H2,2-4H3,(H,40,41);3-9,11-12,20,29,37-39H,13-14H2,1-2H3,(H,34,36);2-8,10-11,18,27,36,38-39H,12-13H2,1H3,(H,34,35)/t20?,32-,34?;30-;29-;27-/m0000/s1
• InChIKey: SLUKGTDYHRRANZ-LARVJHSSSA-N
• XLogP: 26.18
• TPSA: 422.18 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2423.63
LogP ≤ 5	26.18
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

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 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The IUPAC name of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (CID 160871329) is 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

What is the SMILES notation for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The canonical SMILES for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]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)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4ccc(Cl)nc4C)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4ccc(Cl)nc4Cl)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The InChIKey is SLUKGTDYHRRANZ-LARVJHSSSA-N. The full InChI is InChI=1S/C34H33FN8.C33H30F4N8.C29H25Cl3N8O.C28H22Cl4N8O/c1-5-21-17-38-30-22(16-36)11-23(12-26(30)29(21)39-19-33(2,3)4)40-32(25-8-9-27(35)31-24(25)7-6-10-37-31)28-18-43(42-41-28)34-13-20(14-34)15-34;1-5-19-16-40-28-20(15-38)13-21(14-24(28)27(19)41-18-31(2,3)33(35,36)37)42-30(26-17-45(44-43-26)32(4)10-11-32)23-8-9-25(34)29-22(23)7-6-12-39-29;1-15-3-4-18(8-23(15)30)36-27-17(10-33)11-34-28-22(27)7-19(9-24(28)31)37-29(21-5-6-26(32)35-16(21)2)25-12-40(39-38-25)20-13-41-14-20;1-14-2-3-16(7-21(14)29)35-25-15(9-33)10-34-26-20(25)6-17(8-22(26)30)36-27(19-4-5-24(31)37-28(19)32)23-11-40(39-38-23)18-12-41-13-18/h1,6-12,17-18,20,32,40-42H,13-15,19H2,2-4H3,(H,38,39);1,6-9,12-14,16-17,30,42-44H,10-11,18H2,2-4H3,(H,40,41);3-9,11-12,20,29,37-39H,13-14H2,1-2H3,(H,34,36);2-8,10-11,18,27,36,38-39H,12-13H2,1H3,(H,34,35)/t20?,32-,34?;30-;29-;27-/m0000/s1.

What are the key properties of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile has a molecular weight of 2423.63 g/mol, XLogP of 26.18, 29 rotatable bonds, 16 hydrogen bond donors, and 34 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]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile is sourced from PubChem (CID 160871329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).