6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide

C122H121Cl4F11N30O3S — CID 159241568

About 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide

6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide (PubChem CID 159241568) has the molecular formula C122H121Cl4F11N30O3S and a molecular weight of 2439.38 g/mol. Its IUPAC name is 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide.

Molecular Properties

• Compound Name: 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide
• PubChem CID: 159241568
• Molecular Formula: C122H121Cl4F11N30O3S
• Molecular Weight: 2439.38 g/mol
• Exact Mass: 2435.86
• IUPAC Name: 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4nn(C)cc34)cc2c1NCC(C)(C)C.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(CC(=O)NS(C)(=O)=O)NN1)c1ccc(F)nc1
• InChI: InChI=1S/C33H30ClF4N7.C32H28ClF6N7.C30H33ClN8.C27H30ClFN8O3S/c1-4-19-15-40-28-23(27(19)41-17-31(2,3)33(36,37)38)10-20(11-24(28)34)42-30(22-7-8-25(35)29-21(22)6-5-9-39-29)26-16-45(44-43-26)32-12-18(13-32)14-32;1-4-17-14-41-26-21(25(17)42-16-30(2,3)32(37,38)39)12-18(13-22(26)33)43-28(20-7-8-23(34)27-19(20)6-5-11-40-27)24-15-46(45-44-24)31(9-10-31)29(35)36;1-6-18-14-32-28-22(27(18)33-17-30(2,3)4)12-19(13-24(28)31)34-29(26-16-39(37-35-26)20-10-11-20)21-8-7-9-25-23(21)15-38(5)36-25;1-6-16-11-31-26-19(24(16)32-15-27(2,3)4)9-18(10-20(26)28)33-25(17-7-8-22(29)30-12-17)21-13-37(36-34-21)14-23(38)35-41(5,39)40/h1,5-11,15-16,18,30,42-44H,12-14,17H2,2-3H3,(H,40,41);1,5-8,11-15,28-29,43-45H,9-10,16H2,2-3H3,(H,41,42);1,7-9,12-16,20,29,34-35,37H,10-11,17H2,2-5H3,(H,32,33);1,7-13,25,33-34,36H,14-15H2,2-5H3,(H,31,32)(H,35,38)/t18?,30-,32?;28-;29-;25-/m0001/s1/i;;;25D
• InChIKey: KUDYGRKVYMYHQM-YPEFDDOPSA-N
• XLogP: 24.06
• TPSA: 376.73 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2439.38
LogP ≤ 5	24.06
H-Bond Donors ≤ 5	17
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 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide?

The IUPAC name of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide (CID 159241568) is 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide.

What is the SMILES notation for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide?

The canonical SMILES for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4nn(C)cc34)cc2c1NCC(C)(C)C.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(CC(=O)NS(C)(=O)=O)NN1)c1ccc(F)nc1.

What is the InChIKey of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide?

The InChIKey is KUDYGRKVYMYHQM-YPEFDDOPSA-N. The full InChI is InChI=1S/C33H30ClF4N7.C32H28ClF6N7.C30H33ClN8.C27H30ClFN8O3S/c1-4-19-15-40-28-23(27(19)41-17-31(2,3)33(36,37)38)10-20(11-24(28)34)42-30(22-7-8-25(35)29-21(22)6-5-9-39-29)26-16-45(44-43-26)32-12-18(13-32)14-32;1-4-17-14-41-26-21(25(17)42-16-30(2,3)32(37,38)39)12-18(13-22(26)33)43-28(20-7-8-23(34)27-19(20)6-5-11-40-27)24-15-46(45-44-24)31(9-10-31)29(35)36;1-6-18-14-32-28-22(27(18)33-17-30(2,3)4)12-19(13-24(28)31)34-29(26-16-39(37-35-26)20-10-11-20)21-8-7-9-25-23(21)15-38(5)36-25;1-6-16-11-31-26-19(24(16)32-15-27(2,3)4)9-18(10-20(26)28)33-25(17-7-8-22(29)30-12-17)21-13-37(36-34-21)14-23(38)35-41(5,39)40/h1,5-11,15-16,18,30,42-44H,12-14,17H2,2-3H3,(H,40,41);1,5-8,11-15,28-29,43-45H,9-10,16H2,2-3H3,(H,41,42);1,7-9,12-16,20,29,34-35,37H,10-11,17H2,2-5H3,(H,32,33);1,7-13,25,33-34,36H,14-15H2,2-5H3,(H,31,32)(H,35,38)/t18?,30-,32?;28-;29-;25-/m0001/s1/i;;;25D.

What are the key properties of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide?

6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide has a molecular weight of 2439.38 g/mol, XLogP of 24.06, 33 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-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]-(8-fluoroquinolin-5-yl)methyl]-3-ethynyl-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;2-[5-[(R)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-deuterio-(6-fluoro-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 159241568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).