8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile

C129H123Cl2F10N31 — CID 158806905

About 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile

8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile (PubChem CID 158806905) has the molecular formula C129H123Cl2F10N31 and a molecular weight of 2370.52 g/mol. Its IUPAC name is 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 158806905
• Molecular Formula: C129H123Cl2F10N31
• Molecular Weight: 2370.52 g/mol
• Exact Mass: 2367.99
• IUPAC Name: 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1N[C@@H](c1ccccc1)C1CC1.Cc1nc(F)ccc1[C@H](Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)c3ccccc3)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1.[2H][C@@](Nc1cc(Cl)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cc(F)cnc1C.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(C2CC2)NN1)c1cc(F)cnc1C
• InChI: InChI=1S/C35H30F4N8.C34H31F4N9.C32H31ClFN7.C28H31ClFN7/c1-3-21-18-41-31-24(17-40)15-25(16-27(31)32(21)44-30(23-9-10-23)22-7-5-4-6-8-22)43-33(26-11-12-29(36)42-20(26)2)28-19-47(46-45-28)34(13-14-34)35(37,38)39;1-20-25(9-10-28(35)43-20)31(27-18-47(46-45-27)33(11-12-33)34(36,37)38)44-24-13-21(15-39)29-26(14-24)30(22(16-40)17-41-29)42-19-32(2,3)23-7-5-4-6-8-23;1-4-20-16-36-31-26(30(20)38-28(5-2)21-9-7-6-8-10-21)14-23(15-27(31)33)37-32(25-13-22(34)17-35-19(25)3)29-18-41(40-39-29)24-11-12-24;1-6-17-12-32-26-22(25(17)33-15-28(3,4)5)10-19(11-23(26)29)34-27(21-9-18(30)13-31-16(21)2)24-14-37(36-35-24)20-7-8-20/h1,4-8,11-12,15-16,18-19,23,30,33,43,45-46H,9-10,13-14H2,2H3,(H,41,44);4-10,13-14,17-18,31,44-46H,11-12,19H2,1-3H3,(H,41,42);1,6-10,13-18,24,28,32,37,39-40H,5,11-12H2,2-3H3,(H,36,38);1,9-14,20,27,34-36H,7-8,15H2,2-5H3,(H,32,33)/t30-,33-;31-;28-,32+;27-/m0011/s1/i;;32D;27D
• InChIKey: IUENVZLTTQQBGF-QCKXLLKFSA-N
• XLogP: 25.94
• TPSA: 379.93 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 34
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2370.52
LogP ≤ 5	25.94
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

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 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile?

The IUPAC name of 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile (CID 158806905) is 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile?

The canonical SMILES for 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1N[C@@H](c1ccccc1)C1CC1.Cc1nc(F)ccc1[C@H](Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)c3ccccc3)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1.[2H][C@@](Nc1cc(Cl)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cc(F)cnc1C.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(C2CC2)NN1)c1cc(F)cnc1C.

What is the InChIKey of 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile?

The InChIKey is IUENVZLTTQQBGF-QCKXLLKFSA-N. The full InChI is InChI=1S/C35H30F4N8.C34H31F4N9.C32H31ClFN7.C28H31ClFN7/c1-3-21-18-41-31-24(17-40)15-25(16-27(31)32(21)44-30(23-9-10-23)22-7-5-4-6-8-22)43-33(26-11-12-29(36)42-20(26)2)28-19-47(46-45-28)34(13-14-34)35(37,38)39;1-20-25(9-10-28(35)43-20)31(27-18-47(46-45-27)33(11-12-33)34(36,37)38)44-24-13-21(15-39)29-26(14-24)30(22(16-40)17-41-29)42-19-32(2,3)23-7-5-4-6-8-23;1-4-20-16-36-31-26(30(20)38-28(5-2)21-9-7-6-8-10-21)14-23(15-27(31)33)37-32(25-13-22(34)17-35-19(25)3)29-18-41(40-39-29)24-11-12-24;1-6-17-12-32-26-22(25(17)33-15-28(3,4)5)10-19(11-23(26)29)34-27(21-9-18(30)13-31-16(21)2)24-14-37(36-35-24)20-7-8-20/h1,4-8,11-12,15-16,18-19,23,30,33,43,45-46H,9-10,13-14H2,2H3,(H,41,44);4-10,13-14,17-18,31,44-46H,11-12,19H2,1-3H3,(H,41,42);1,6-10,13-18,24,28,32,37,39-40H,5,11-12H2,2-3H3,(H,36,38);1,9-14,20,27,34-36H,7-8,15H2,2-5H3,(H,32,33)/t30-,33-;31-;28-,32+;27-/m0011/s1/i;;32D;27D.

What are the key properties of 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile?

8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile has a molecular weight of 2370.52 g/mol, XLogP of 25.94, 34 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(5-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 158806905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).