5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile

C125H120BrCl8F3N30O2 — CID 161308431

About 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile

5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 161308431) has the molecular formula C125H120BrCl8F3N30O2 and a molecular weight of 2495.06 g/mol. Its IUPAC name is 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 161308431
• Molecular Formula: C125H120BrCl8F3N30O2
• Molecular Weight: 2495.06 g/mol
• Exact Mass: 2488.69
• IUPAC Name: 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4c3ccc(=O)n4C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cc(Br)cnc4Cl)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4ccc(Cl)nc4C)cc23)cc1Cl
• InChI: InChI=1S/C34H33ClF3N7O.C34H36ClN7O.C29H27Cl3N8.C28H24BrCl3N8/c1-5-20-16-39-29-25(28(20)40-18-32(2,3)34(36,37)38)11-21(12-26(29)35)41-30(27-17-45(43-42-27)33-13-19(14-33)15-33)23-7-6-8-24-22(23)9-10-44(4)31(24)46;1-6-21-17-36-31-25(30(21)37-19-33(2,3)4)12-22(13-26(31)35)38-32(27-18-42(40-39-27)34-14-20(15-34)16-34)24-8-7-9-28-23(24)10-11-29(43)41(28)5;1-15(2)40-14-25(38-39-40)29(21-7-8-26(32)35-17(21)4)37-20-9-22-27(36-19-6-5-16(3)23(30)10-19)18(12-33)13-34-28(22)24(31)11-20;1-14(2)40-13-24(38-39-40)27(21-6-17(29)12-35-28(21)32)37-19-7-20-25(36-18-5-4-15(3)22(30)8-18)16(10-33)11-34-26(20)23(31)9-19/h1,6-12,16-17,19,30,41-43H,13-15,18H2,2-4H3,(H,39,40);1,7-13,17-18,20,32,38-40H,14-16,19H2,2-5H3,(H,36,37);5-11,13-15,29,37-39H,1-4H3,(H,34,36);4-9,11-14,27,37-39H,1-3H3,(H,34,36)/t19?,30-,33?;20?,32-,34?;29-;27-/m0000/s1
• InChIKey: VIOLPFFSQGJHBL-JMERGNJDSA-N
• XLogP: 28.20
• TPSA: 374.36 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2495.06
LogP ≤ 5	28.20
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile (CID 161308431) is 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4c3ccc(=O)n4C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cc(Br)cnc4Cl)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4ccc(Cl)nc4C)cc23)cc1Cl.

What is the InChIKey of 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is VIOLPFFSQGJHBL-JMERGNJDSA-N. The full InChI is InChI=1S/C34H33ClF3N7O.C34H36ClN7O.C29H27Cl3N8.C28H24BrCl3N8/c1-5-20-16-39-29-25(28(20)40-18-32(2,3)34(36,37)38)11-21(12-26(29)35)41-30(27-17-45(43-42-27)33-13-19(14-33)15-33)23-7-6-8-24-22(23)9-10-44(4)31(24)46;1-6-21-17-36-31-25(30(21)37-19-33(2,3)4)12-22(13-26(31)35)38-32(27-18-42(40-39-27)34-14-20(15-34)16-34)24-8-7-9-28-23(24)10-11-29(43)41(28)5;1-15(2)40-14-25(38-39-40)29(21-7-8-26(32)35-17(21)4)37-20-9-22-27(36-19-6-5-16(3)23(30)10-19)18(12-33)13-34-28(22)24(31)11-20;1-14(2)40-13-24(38-39-40)27(21-6-17(29)12-35-28(21)32)37-19-7-20-25(36-18-5-4-15(3)22(30)8-18)16(10-33)11-34-26(20)23(31)9-19/h1,6-12,16-17,19,30,41-43H,13-15,18H2,2-4H3,(H,39,40);1,7-13,17-18,20,32,38-40H,14-16,19H2,2-5H3,(H,36,37);5-11,13-15,29,37-39H,1-4H3,(H,34,36);4-9,11-14,27,37-39H,1-3H3,(H,34,36)/t19?,30-,33?;20?,32-,34?;29-;27-/m0000/s1.

What are the key properties of 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile?

5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 2495.06 g/mol, XLogP of 28.20, 29 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-1-methylquinolin-2-one;5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-[[(S)-(5-bromo-2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 161308431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).