8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile

C112H97Cl6F9N32 — CID 157269993

About 8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile

8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile (PubChem CID 157269993) has the molecular formula C112H97Cl6F9N32 and a molecular weight of 2274.93 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile
• PubChem CID: 157269993
• Molecular Formula: C112H97Cl6F9N32
• Molecular Weight: 2274.93 g/mol
• Exact Mass: 2270.66
• IUPAC Name: 8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(Cl)c4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)c4cnccc34)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cccnc4F)cc23)cc1F.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cncc(Cl)c4)cc23)cc1F
• InChI: InChI=1S/C32H30Cl2F3N7.C32H31ClF3N7.C24H18Cl2FN9.C24H18ClF2N9/c1-5-18-14-39-28-22(27(18)40-17-30(2,3)4)12-19(13-25(28)34)41-29(21-6-7-24(33)23-15-38-11-8-20(21)23)26-16-44(43-42-26)31(9-10-31)32(35,36)37;1-5-18-14-38-28-22(27(18)39-17-31(2,3)4)12-19(13-24(28)33)40-29(21-6-7-25(34)23-15-37-11-8-20(21)23)26-16-43(42-41-26)32(9-10-32)30(35)36;1-12-20(27)5-17(10-30-12)34-22-14(6-28)8-31-24-18(22)3-16(4-19(24)26)33-23(21-11-32-36-35-21)13-2-15(25)9-29-7-13;1-12-19(26)7-15(10-30-12)34-21-13(8-28)9-31-22-17(21)5-14(6-18(22)25)33-23(20-11-32-36-35-20)16-3-2-4-29-24(16)27/h1,6-8,11-16,29,41-43H,9-10,17H2,2-4H3,(H,39,40);1,6-8,11-16,29-30,40-42H,9-10,17H2,2-4H3,(H,38,39);2-5,7-11,23,32-33,35-36H,1H3,(H,31,34);2-7,9-11,23,32-33,35-36H,1H3,(H,31,34)/t2*29-;2*23-/m0000/s1
• InChIKey: AYKRDYUSPZLMIH-HBLMKFTJSA-N
• XLogP: 24.56
• TPSA: 399.50 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2274.93
LogP ≤ 5	24.56
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

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 8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile (CID 157269993) is 8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(Cl)c4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)c4cnccc34)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cccnc4F)cc23)cc1F.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cncc(Cl)c4)cc23)cc1F.

What is the InChIKey of 8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile?

The InChIKey is AYKRDYUSPZLMIH-HBLMKFTJSA-N. The full InChI is InChI=1S/C32H30Cl2F3N7.C32H31ClF3N7.C24H18Cl2FN9.C24H18ClF2N9/c1-5-18-14-39-28-22(27(18)40-17-30(2,3)4)12-19(13-25(28)34)41-29(21-6-7-24(33)23-15-38-11-8-20(21)23)26-16-44(43-42-26)31(9-10-31)32(35,36)37;1-5-18-14-38-28-22(27(18)39-17-31(2,3)4)12-19(13-24(28)33)40-29(21-6-7-25(34)23-15-37-11-8-20(21)23)26-16-43(42-41-26)32(9-10-32)30(35)36;1-12-20(27)5-17(10-30-12)34-22-14(6-28)8-31-24-18(22)3-16(4-19(24)26)33-23(21-11-32-36-35-21)13-2-15(25)9-29-7-13;1-12-19(26)7-15(10-30-12)34-21-13(8-28)9-31-22-17(21)5-14(6-18(22)25)33-23(20-11-32-36-35-20)16-3-2-4-29-24(16)27/h1,6-8,11-16,29,41-43H,9-10,17H2,2-4H3,(H,39,40);1,6-8,11-16,29-30,40-42H,9-10,17H2,2-4H3,(H,38,39);2-5,7-11,23,32-33,35-36H,1H3,(H,31,34);2-7,9-11,23,32-33,35-36H,1H3,(H,31,34)/t2*29-;2*23-/m0000/s1.

What are the key properties of 8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile?

8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile has a molecular weight of 2274.93 g/mol, XLogP of 24.56, 27 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(S)-(8-chloroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(5-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-fluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 157269993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).