8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol

C125H133Cl4F6N29O — CID 158599494

About 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol

8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol (PubChem CID 158599494) has the molecular formula C125H133Cl4F6N29O and a molecular weight of 2313.44 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol
• PubChem CID: 158599494
• Molecular Formula: C125H133Cl4F6N29O
• Molecular Weight: 2313.44 g/mol
• Exact Mass: 2309.99
• IUPAC Name: 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol
• SMILES: C#Cc1cnc2c(Cl)cc(C[C@H](C3=CN(CC4(O)CCC4)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c3cnn4C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4nn(C)cc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(CF)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C34H35ClN6O.2C31H33ClF2N8.C29H32ClF2N7/c1-3-24-20-37-33-28(32(24)38-30(4-2)25-10-6-5-7-11-25)17-23(18-29(33)35)16-27(26-12-8-15-36-19-26)31-21-41(40-39-31)22-34(42)13-9-14-34;1-6-18-14-35-27-21(26(18)36-17-30(2,3)4)12-19(13-23(27)32)38-28(20-8-7-9-25-22(20)15-37-41(25)5)24-16-42(40-39-24)31(10-11-31)29(33)34;1-6-18-14-35-27-21(26(18)36-17-30(2,3)4)12-19(13-23(27)32)37-28(20-8-7-9-24-22(20)15-41(5)39-24)25-16-42(40-38-25)31(10-11-31)29(33)34;1-6-18-13-33-26-21(25(18)34-16-28(3,4)5)11-19(12-22(26)30)36-27(20-7-8-24(32)35-17(20)2)23-14-39(38-37-23)29(15-31)9-10-29/h1,5-8,10-12,15,17-21,27,30,39-40,42H,4,9,13-14,16,22H2,2H3,(H,37,38);1,7-9,12-16,28-29,38-40H,10-11,17H2,2-5H3,(H,35,36);1,7-9,12-16,28-29,37-38,40H,10-11,17H2,2-5H3,(H,35,36);1,7-8,11-14,27,36-38H,9-10,15-16H2,2-5H3,(H,33,34)/t27-,30+;2*28-;27-/m0000/s1
• InChIKey: HVLNLFUEEIHASJ-OCHCVBFDSA-N
• XLogP: 24.89
• TPSA: 326.62 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 34
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2313.44
LogP ≤ 5	24.89
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

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)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol?

The IUPAC name of 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol (CID 158599494) is 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol.

What is the SMILES notation for 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol?

The canonical SMILES for 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol is C#Cc1cnc2c(Cl)cc(C[C@H](C3=CN(CC4(O)CCC4)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c3cnn4C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4nn(C)cc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(CF)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.

What is the InChIKey of 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol?

The InChIKey is HVLNLFUEEIHASJ-OCHCVBFDSA-N. The full InChI is InChI=1S/C34H35ClN6O.2C31H33ClF2N8.C29H32ClF2N7/c1-3-24-20-37-33-28(32(24)38-30(4-2)25-10-6-5-7-11-25)17-23(18-29(33)35)16-27(26-12-8-15-36-19-26)31-21-41(40-39-31)22-34(42)13-9-14-34;1-6-18-14-35-27-21(26(18)36-17-30(2,3)4)12-19(13-23(27)32)38-28(20-8-7-9-25-22(20)15-37-41(25)5)24-16-42(40-39-24)31(10-11-31)29(33)34;1-6-18-14-35-27-21(26(18)36-17-30(2,3)4)12-19(13-23(27)32)37-28(20-8-7-9-24-22(20)15-41(5)39-24)25-16-42(40-38-25)31(10-11-31)29(33)34;1-6-18-13-33-26-21(25(18)34-16-28(3,4)5)11-19(12-22(26)30)36-27(20-7-8-24(32)35-17(20)2)23-14-39(38-37-23)29(15-31)9-10-29/h1,5-8,10-12,15,17-21,27,30,39-40,42H,4,9,13-14,16,22H2,2H3,(H,37,38);1,7-9,12-16,28-29,38-40H,10-11,17H2,2-5H3,(H,35,36);1,7-9,12-16,28-29,37-38,40H,10-11,17H2,2-5H3,(H,35,36);1,7-8,11-14,27,36-38H,9-10,15-16H2,2-5H3,(H,33,34)/t27-,30+;2*28-;27-/m0000/s1.

What are the key properties of 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol?

8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol has a molecular weight of 2313.44 g/mol, XLogP of 24.89, 34 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylindazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine;1-[[5-[(1S)-2-[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]-1-pyridin-3-ylethyl]-1,2-dihydrotriazol-3-yl]methyl]cyclobutan-1-ol is sourced from PubChem (CID 158599494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).