6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine

C117H116Cl2F13N29OS2 — CID 158670398

About 6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine

6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine (PubChem CID 158670398) has the molecular formula C117H116Cl2F13N29OS2 and a molecular weight of 2326.43 g/mol. Its IUPAC name is 6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine
• PubChem CID: 158670398
• Molecular Formula: C117H116Cl2F13N29OS2
• Molecular Weight: 2326.43 g/mol
• Exact Mass: 2323.85
• IUPAC Name: 6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4ncsc34)cc2c1NOC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(F)N(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(F)N(C4(C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(F)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4ncsc34)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C30H29F4N7S.C29H27ClF7N7.C29H32ClF2N7.C29H28N8OS/c1-5-17-13-35-25-20(24(17)36-15-28(2,3)4)11-18(12-21(25)31)38-26(19-7-6-8-22-27(19)42-16-37-22)23-14-41(40-39-23)29(9-10-29)30(32,33)34;1-5-15-12-38-22-18(21(15)39-13-27(3,4)29(35,36)37)10-16(11-19(22)30)41-23(17-6-7-20(31)40-14(17)2)24-25(32)44(43-42-24)28(8-9-28)26(33)34;1-7-17-14-33-24-20(23(17)34-15-28(3,4)5)12-18(13-21(24)30)36-25(19-8-9-22(31)35-16(19)2)26-27(32)39(38-37-26)29(6)10-11-29;1-5-17-14-31-25-18(13-30)11-19(12-22(25)26(17)35-38-29(2,3)4)33-27(24-15-37(36-34-24)20-9-10-20)21-7-6-8-23-28(21)39-16-32-23/h1,6-8,11-14,16,26,38-40H,9-10,15H2,2-4H3,(H,35,36);1,6-7,10-12,23,26,41-43H,8-9,13H2,2-4H3,(H,38,39);1,8-9,12-14,25,36-38H,10-11,15H2,2-6H3,(H,33,34);1,6-8,11-12,14-16,20,27,33-34,36H,9-10H2,2-4H3,(H,31,35)/t26-;23-;25-;27-/m0000/s1
• InChIKey: IDWMPOKNRKPRHM-XCQABCTBSA-N
• XLogP: 25.62
• TPSA: 341.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2326.43
LogP ≤ 5	25.62
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine?

The IUPAC name of 6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine (CID 158670398) is 6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine.

What is the SMILES notation for 6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine?

The canonical SMILES for 6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4ncsc34)cc2c1NOC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(F)N(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(F)N(C4(C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(F)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4ncsc34)cc2c1NCC(C)(C)C.

What is the InChIKey of 6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine?

The InChIKey is IDWMPOKNRKPRHM-XCQABCTBSA-N. The full InChI is InChI=1S/C30H29F4N7S.C29H27ClF7N7.C29H32ClF2N7.C29H28N8OS/c1-5-17-13-35-25-20(24(17)36-15-28(2,3)4)11-18(12-21(25)31)38-26(19-7-6-8-22-27(19)42-16-37-22)23-14-41(40-39-23)29(9-10-29)30(32,33)34;1-5-15-12-38-22-18(21(15)39-13-27(3,4)29(35,36)37)10-16(11-19(22)30)41-23(17-6-7-20(31)40-14(17)2)24-25(32)44(43-42-24)28(8-9-28)26(33)34;1-7-17-14-33-24-20(23(17)34-15-28(3,4)5)12-18(13-21(24)30)36-25(19-8-9-22(31)35-16(19)2)26-27(32)39(38-37-26)29(6)10-11-29;1-5-17-14-31-25-18(13-30)11-19(12-22(25)26(17)35-38-29(2,3)4)33-27(24-15-37(36-34-24)20-9-10-20)21-7-6-8-23-28(21)39-16-32-23/h1,6-8,11-14,16,26,38-40H,9-10,15H2,2-4H3,(H,35,36);1,6-7,10-12,23,26,41-43H,8-9,13H2,2-4H3,(H,38,39);1,8-9,12-14,25,36-38H,10-11,15H2,2-6H3,(H,33,34);1,6-8,11-12,14-16,20,27,33-34,36H,9-10H2,2-4H3,(H,31,35)/t26-;23-;25-;27-/m0000/s1.

What are the key properties of 6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine?

6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine has a molecular weight of 2326.43 g/mol, XLogP of 25.62, 30 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-3-ethynyl-4-[(2-methylpropan-2-yl)oxyamino]quinoline-8-carbonitrile;6-N-[(S)-1,3-benzothiazol-7-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]quinoline-4,6-diamine is sourced from PubChem (CID 158670398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).