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

C122H121Cl4F10N29 — CID 160567685

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

8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-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-carbonitrile (PubChem CID 160567685) has the molecular formula C122H121Cl4F10N29 and a molecular weight of 2329.33 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-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-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-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-carbonitrile
• PubChem CID: 160567685
• Molecular Formula: C122H121Cl4F10N29
• Molecular Weight: 2329.33 g/mol
• Exact Mass: 2325.92
• IUPAC Name: 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-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-carbonitrile
• SMILES: C#Cc1cnc2c(Cl)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(Cl)c2ncc(C#N)c(NCC(C)(C)c3ccccc3)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1.[2H]C([2H])(Nc1c(C#C)cnc2c(Cl)cc(N[C@@]([2H])(C3=CN(C4CC4)NN3)c3ccc(F)nc3)cc12)C(C)(C)C.[2H][C@@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1C
• InChI: InChI=1S/C34H30ClF4N7.C33H31ClF4N8.C28H31ClFN7.C27H29ClFN7/c1-3-20-17-40-31-25(30(20)43-29(22-9-10-22)21-7-5-4-6-8-21)15-23(16-26(31)35)42-32(24-11-12-28(36)41-19(24)2)27-18-46(45-44-27)33(13-14-33)34(37,38)39;1-19-23(9-10-27(35)42-19)30(26-17-46(45-44-26)32(11-12-32)33(36,37)38)43-22-13-24-28(20(15-39)16-40-29(24)25(34)14-22)41-18-31(2,3)21-7-5-4-6-8-21;1-6-17-13-31-26-21(25(17)32-15-28(3,4)5)11-18(12-22(26)29)34-27(20-9-10-24(30)33-16(20)2)23-14-37(36-35-23)19-7-8-19;1-5-16-12-31-26-20(24(16)32-15-27(2,3)4)10-18(11-21(26)28)33-25(17-6-9-23(29)30-13-17)22-14-36(35-34-22)19-7-8-19/h1,4-8,11-12,15-18,22,29,32,42,44-45H,9-10,13-14H2,2H3,(H,40,43);4-10,13-14,16-17,30,43-45H,11-12,18H2,1-3H3,(H,40,41);1,9-14,19,27,34-36H,7-8,15H2,2-5H3,(H,31,32);1,6,9-14,19,25,33-35H,7-8,15H2,2-4H3,(H,31,32)/t29-,32-;30-;27-;25-/m0001/s1/i;;27D;15D2,25D
• InChIKey: RADIFFNJBYIJBR-LWFGPKJQSA-N
• XLogP: 26.09
• TPSA: 332.35 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2329.33
LogP ≤ 5	26.09
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	29

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

The IUPAC name of 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-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-carbonitrile (CID 160567685) is 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-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-carbonitrile.

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

The canonical SMILES for 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-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-carbonitrile is C#Cc1cnc2c(Cl)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(Cl)c2ncc(C#N)c(NCC(C)(C)c3ccccc3)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1.[2H]C([2H])(Nc1c(C#C)cnc2c(Cl)cc(N[C@@]([2H])(C3=CN(C4CC4)NN3)c3ccc(F)nc3)cc12)C(C)(C)C.[2H][C@@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1C.

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

The InChIKey is RADIFFNJBYIJBR-LWFGPKJQSA-N. The full InChI is InChI=1S/C34H30ClF4N7.C33H31ClF4N8.C28H31ClFN7.C27H29ClFN7/c1-3-20-17-40-31-25(30(20)43-29(22-9-10-22)21-7-5-4-6-8-21)15-23(16-26(31)35)42-32(24-11-12-28(36)41-19(24)2)27-18-46(45-44-27)33(13-14-33)34(37,38)39;1-19-23(9-10-27(35)42-19)30(26-17-46(45-44-26)32(11-12-32)33(36,37)38)43-22-13-24-28(20(15-39)16-40-29(24)25(34)14-22)41-18-31(2,3)21-7-5-4-6-8-21;1-6-17-13-31-26-21(25(17)32-15-28(3,4)5)11-18(12-22(26)29)34-27(20-9-10-24(30)33-16(20)2)23-14-37(36-35-23)19-7-8-19;1-5-16-12-31-26-20(24(16)32-15-27(2,3)4)10-18(11-21(26)28)33-25(17-6-9-23(29)30-13-17)22-14-36(35-34-22)19-7-8-19/h1,4-8,11-12,15-18,22,29,32,42,44-45H,9-10,13-14H2,2H3,(H,40,43);4-10,13-14,16-17,30,43-45H,11-12,18H2,1-3H3,(H,40,41);1,9-14,19,27,34-36H,7-8,15H2,2-5H3,(H,31,32);1,6,9-14,19,25,33-35H,7-8,15H2,2-4H3,(H,31,32)/t29-,32-;30-;27-;25-/m0001/s1/i;;27D;15D2,25D.

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

8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-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-carbonitrile has a molecular weight of 2329.33 g/mol, XLogP of 26.09, 32 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-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-carbonitrile is sourced from PubChem (CID 160567685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).