8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C122H123Cl2F9N30 — CID 158168262

About 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 158168262) has the molecular formula C122H123Cl2F9N30 and a molecular weight of 2251.42 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 158168262
• Molecular Formula: C122H123Cl2F9N30
• Molecular Weight: 2251.42 g/mol
• Exact Mass: 2248.98
• IUPAC Name: 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4ncccc34)cc2c1NCC(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.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(F)N(C4(C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F
• InChI: InChI=1S/2C32H32N8.C29H29ClF5N7.C29H30ClF4N7/c1-5-20-17-35-30-21(16-33)14-22(15-26(30)29(20)36-19-32(2,3)4)37-31(28-18-40(39-38-28)23-11-12-23)25-8-6-10-27-24(25)9-7-13-34-27;1-5-20-17-35-30-22(15-33)13-23(14-27(30)29(20)36-19-32(2,3)4)37-31(28-18-40(39-38-28)24-9-10-24)26-8-6-7-21-16-34-12-11-25(21)26;1-6-16-13-36-23-19(22(16)37-14-27(3,4)29(33,34)35)11-17(12-20(23)30)39-24(18-7-8-21(31)38-15(18)2)25-26(32)42(41-40-25)28(5)9-10-28;1-6-16-13-35-23-19(22(16)36-14-28(3,4)5)11-17(12-20(23)30)38-24(18-7-8-21(31)37-15(18)2)25-26(32)41(40-39-25)29(9-10-29)27(33)34/h1,6-10,13-15,17-18,23,31,37-39H,11-12,19H2,2-4H3,(H,35,36);1,6-8,11-14,16-18,24,31,37-39H,9-10,19H2,2-4H3,(H,35,36);1,7-8,11-13,24,39-41H,9-10,14H2,2-5H3,(H,36,37);1,7-8,11-13,24,27,38-40H,9-10,14H2,2-5H3,(H,35,36)/t2*31-;2*24-/m0000/s1
• InChIKey: FXCSNOZUEPREFY-MRSBCVQCSA-N
• XLogP: 24.62
• TPSA: 356.14 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2251.42
LogP ≤ 5	24.62
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': 'N-C-halo', '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]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 158168262) is 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4ncccc34)cc2c1NCC(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.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(F)N(C4(C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.

What is the InChIKey of 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is FXCSNOZUEPREFY-MRSBCVQCSA-N. The full InChI is InChI=1S/2C32H32N8.C29H29ClF5N7.C29H30ClF4N7/c1-5-20-17-35-30-21(16-33)14-22(15-26(30)29(20)36-19-32(2,3)4)37-31(28-18-40(39-38-28)23-11-12-23)25-8-6-10-27-24(25)9-7-13-34-27;1-5-20-17-35-30-22(15-33)13-23(14-27(30)29(20)36-19-32(2,3)4)37-31(28-18-40(39-38-28)24-9-10-24)26-8-6-7-21-16-34-12-11-25(21)26;1-6-16-13-36-23-19(22(16)37-14-27(3,4)29(33,34)35)11-17(12-20(23)30)39-24(18-7-8-21(31)38-15(18)2)25-26(32)42(41-40-25)28(5)9-10-28;1-6-16-13-35-23-19(22(16)36-14-28(3,4)5)11-17(12-20(23)30)38-24(18-7-8-21(31)37-15(18)2)25-26(32)41(40-39-25)29(9-10-29)27(33)34/h1,6-10,13-15,17-18,23,31,37-39H,11-12,19H2,2-4H3,(H,35,36);1,6-8,11-14,16-18,24,31,37-39H,9-10,19H2,2-4H3,(H,35,36);1,7-8,11-13,24,39-41H,9-10,14H2,2-5H3,(H,36,37);1,7-8,11-13,24,27,38-40H,9-10,14H2,2-5H3,(H,35,36)/t2*31-;2*24-/m0000/s1.

What are the key properties of 8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2251.42 g/mol, XLogP of 24.62, 30 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]-4-fluoro-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-[4-fluoro-3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 158168262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).