8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C115H103Cl4F8N33O — CID 158711952

About 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 158711952) has the molecular formula C115H103Cl4F8N33O and a molecular weight of 2258.12 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 158711952
• Molecular Formula: C115H103Cl4F8N33O
• Molecular Weight: 2258.12 g/mol
• Exact Mass: 2254.77
• IUPAC Name: 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C(F)(F)CO)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4cncc(C)c34)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cccnc4Cl)cc23)cc1F.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3cnc(C)c(F)c3)c2c1)(C1=CN(c2ccccc2)NN1)c1cccnc1
• InChI: InChI=1S/C33H33ClF3N7.C30H23ClFN9.C28H29F3N8O.C24H18Cl2FN9/c1-6-20-16-39-29-24(28(20)40-18-31(3,4)5)12-22(13-25(29)34)41-30(23-9-7-8-21-15-38-14-19(2)27(21)23)26-17-44(43-42-26)32(10-11-32)33(35,36)37;1-18-26(32)12-22(16-35-18)38-28-20(13-33)15-36-30-24(28)10-21(11-25(30)31)37-29(19-6-5-9-34-14-19)27-17-41(40-39-27)23-7-3-2-4-8-23;1-6-17-12-33-25-18(11-32)9-19(10-21(25)24(17)34-14-27(3,4)5)36-26(20-7-8-23(29)35-16(20)2)22-13-39(38-37-22)28(30,31)15-40;1-12-19(27)7-15(10-30-12)34-21-13(8-28)9-31-22-17(21)5-14(6-18(22)25)33-23(20-11-32-36-35-20)16-3-2-4-29-24(16)26/h1,7-9,12-17,30,41-43H,10-11,18H2,2-5H3,(H,39,40);2-12,14-17,29,37,39-40H,1H3,(H,36,38);1,7-10,12-13,26,36-38,40H,14-15H2,2-5H3,(H,33,34);2-7,9-11,23,32-33,35-36H,1H3,(H,31,34)/t30-;29-;26-;23-/m0100/s1/i;29D
• InChIKey: IIVKLLUQCNLSPN-MMZNEBHWSA-N
• XLogP: 23.16
• TPSA: 434.73 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2258.12
LogP ≤ 5	23.16
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

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-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 158711952) is 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C(F)(F)CO)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4cncc(C)c34)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cccnc4Cl)cc23)cc1F.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3cnc(C)c(F)c3)c2c1)(C1=CN(c2ccccc2)NN1)c1cccnc1.

What is the InChIKey of 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is IIVKLLUQCNLSPN-MMZNEBHWSA-N. The full InChI is InChI=1S/C33H33ClF3N7.C30H23ClFN9.C28H29F3N8O.C24H18Cl2FN9/c1-6-20-16-39-29-24(28(20)40-18-31(3,4)5)12-22(13-25(29)34)41-30(23-9-7-8-21-15-38-14-19(2)27(21)23)26-17-44(43-42-26)32(10-11-32)33(35,36)37;1-18-26(32)12-22(16-35-18)38-28-20(13-33)15-36-30-24(28)10-21(11-25(30)31)37-29(19-6-5-9-34-14-19)27-17-41(40-39-27)23-7-3-2-4-8-23;1-6-17-12-33-25-18(11-32)9-19(10-21(25)24(17)34-14-27(3,4)5)36-26(20-7-8-23(29)35-16(20)2)22-13-39(38-37-22)28(30,31)15-40;1-12-19(27)7-15(10-30-12)34-21-13(8-28)9-31-22-17(21)5-14(6-18(22)25)33-23(20-11-32-36-35-20)16-3-2-4-29-24(16)26/h1,7-9,12-17,30,41-43H,10-11,18H2,2-5H3,(H,39,40);2-12,14-17,29,37,39-40H,1H3,(H,36,38);1,7-10,12-13,26,36-38,40H,14-15H2,2-5H3,(H,33,34);2-7,9-11,23,32-33,35-36H,1H3,(H,31,34)/t30-;29-;26-;23-/m0100/s1/i;29D;;.

What are the key properties of 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2258.12 g/mol, XLogP of 23.16, 28 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(2,3-dihydro-1H-triazol-4-yl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-(1,1-difluoro-2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 158711952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).