8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile

C119H110Cl2F8N34 — CID 159159937

About 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile

8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile (PubChem CID 159159937) has the molecular formula C119H110Cl2F8N34 and a molecular weight of 2239.32 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile
• PubChem CID: 159159937
• Molecular Formula: C119H110Cl2F8N34
• Molecular Weight: 2239.32 g/mol
• Exact Mass: 2236.89
• IUPAC Name: 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C(C)(C)C(F)F)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4C[C@@H]4F)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C(F)(F)F)NN4)c4cccnc4)cc23)cc1F.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CC5)NN4)c4cccnc4)cc23)cc1F
• InChI: InChI=1S/C33H34F2N8.C32H31FN8.C27H22ClF4N9.C27H23ClFN9/c1-7-20-17-38-29-22(15-36)13-23(14-26(29)28(20)39-19-32(2,3)4)40-30(25-10-8-9-21-16-37-12-11-24(21)25)27-18-43(42-41-27)33(5,6)31(34)35;1-5-19-16-36-30-21(14-34)11-22(12-25(30)29(19)37-18-32(2,3)4)38-31(27-17-41(40-39-27)28-13-26(28)33)24-8-6-7-20-15-35-10-9-23(20)24;1-14-22(29)8-19(12-35-14)38-24-17(9-33)11-36-26-20(24)6-18(7-21(26)28)37-25(16-4-3-5-34-10-16)23-13-41(40-39-23)15(2)27(30,31)32;1-15-23(29)9-19(13-32-15)35-25-17(10-30)12-33-27-21(25)7-18(8-22(27)28)34-26(16-3-2-6-31-11-16)24-14-38(37-36-24)20-4-5-20/h1,8-14,16-18,30-31,40-42H,19H2,2-6H3,(H,38,39);1,6-12,15-17,26,28,31,38-40H,13,18H2,2-4H3,(H,36,37);3-8,10-13,15,25,37,39-40H,1-2H3,(H,36,38);2-3,6-9,11-14,20,26,34,36-37H,4-5H2,1H3,(H,33,35)/t30-;26-,28?,31-;15?,25-;26-/m0000/s1
• InChIKey: KKJAMXDVAZOESM-KEYNMWQJSA-N
• XLogP: 23.21
• TPSA: 429.50 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2239.32
LogP ≤ 5	23.21
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile (CID 159159937) is 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C(C)(C)C(F)F)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4C[C@@H]4F)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C(F)(F)F)NN4)c4cccnc4)cc23)cc1F.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CC5)NN4)c4cccnc4)cc23)cc1F.

What is the InChIKey of 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile?

The InChIKey is KKJAMXDVAZOESM-KEYNMWQJSA-N. The full InChI is InChI=1S/C33H34F2N8.C32H31FN8.C27H22ClF4N9.C27H23ClFN9/c1-7-20-17-38-29-22(15-36)13-23(14-26(29)28(20)39-19-32(2,3)4)40-30(25-10-8-9-21-16-37-12-11-24(21)25)27-18-43(42-41-27)33(5,6)31(34)35;1-5-19-16-36-30-21(14-34)11-22(12-25(30)29(19)37-18-32(2,3)4)38-31(27-17-41(40-39-27)28-13-26(28)33)24-8-6-7-20-15-35-10-9-23(20)24;1-14-22(29)8-19(12-35-14)38-24-17(9-33)11-36-26-20(24)6-18(7-21(26)28)37-25(16-4-3-5-34-10-16)23-13-41(40-39-23)15(2)27(30,31)32;1-15-23(29)9-19(13-32-15)35-25-17(10-30)12-33-27-21(25)7-18(8-22(27)28)34-26(16-3-2-6-31-11-16)24-14-38(37-36-24)20-4-5-20/h1,8-14,16-18,30-31,40-42H,19H2,2-6H3,(H,38,39);1,6-12,15-17,26,28,31,38-40H,13,18H2,2-4H3,(H,36,37);3-8,10-13,15,25,37,39-40H,1-2H3,(H,36,38);2-3,6-9,11-14,20,26,34,36-37H,4-5H2,1H3,(H,33,35)/t30-;26-,28?,31-;15?,25-;26-/m0000/s1.

What are the key properties of 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile?

8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile has a molecular weight of 2239.32 g/mol, XLogP of 23.21, 29 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-(1,1-difluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 159159937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).