8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylbut-3-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

C₁₂₁H₁₁₈Cl₄F₆N₃₀O₂ — CID 159517234

About 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylbut-3-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylbut-3-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 159517234) has the molecular formula C₁₂₁H₁₁₈Cl₄F₆N₃₀O₂ and a molecular weight of 2282.30 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylbut-3-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylbut-3-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 159517234
• Molecular Formula: C₁₂₁H₁₁₈Cl₄F₆N₃₀O₂
• Molecular Weight: 2282.30 g/mol
• Exact Mass: 2278.88
• IUPAC Name: 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylbut-3-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cnc4ccccc4c3)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ocnc3C)cc2c1NCC(C)(C)C.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CC#C)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CCOC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cccnc1
• InChI: InChI=1S/C32H31ClF3N7.C31H26ClFN8.C31H31ClN8O.C27H30ClF2N7O/c1-5-19-15-38-29-23(27(19)39-18-30(2,3)4)13-22(14-24(29)33)40-28(21-12-20-8-6-7-9-25(20)37-16-21)26-17-43(42-41-26)31(10-11-31)32(34,35)36;1-2-6-26(19-7-4-3-5-8-19)38-29-21(15-34)17-36-31-24(29)13-22(14-25(31)32)37-30(20-9-12-28(33)35-16-20)27-18-41(40-39-27)23-10-11-23;1-41-13-11-27(20-6-3-2-4-7-20)37-29-22(16-33)18-35-31-25(29)14-23(15-26(31)32)36-30(21-8-5-12-34-17-21)28-19-40(39-38-28)24-9-10-24;1-6-16-11-31-22-18(21(16)32-13-26(3,4)5)9-17(10-19(22)28)34-23(24-15(2)33-14-38-24)20-12-37(36-35-20)27(7-8-27)25(29)30/h1,6-9,12-17,28,40-42H,10-11,18H2,2-4H3,(H,38,39);1,3-5,7-9,12-14,16-18,23,26,30,37,39-40H,6,10-11H2,(H,36,38);2-8,12,14-15,17-19,24,27,30,36,38-39H,9-11,13H2,1H3,(H,35,37);1,9-12,14,23,25,34-36H,7-8,13H2,2-5H3,(H,31,32)/t28-;26-,30-;27-,30-;23-/m0111/s1/i;2*30D
• InChIKey: MBIWXLBQSOQNNQ-YMBDBFROSA-N
• XLogP: 24.81
• TPSA: 378.51 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2282.30
LogP ≤ 5	24.81
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

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-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylbut-3-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The IUPAC name of 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylbut-3-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 159517234) is 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylbut-3-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

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

The canonical SMILES for 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylbut-3-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cnc4ccccc4c3)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ocnc3C)cc2c1NCC(C)(C)C.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CC#C)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CCOC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cccnc1.

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

The InChIKey is MBIWXLBQSOQNNQ-YMBDBFROSA-N. The full InChI is InChI=1S/C32H31ClF3N7.C31H26ClFN8.C31H31ClN8O.C27H30ClF2N7O/c1-5-19-15-38-29-23(27(19)39-18-30(2,3)4)13-22(14-24(29)33)40-28(21-12-20-8-6-7-9-25(20)37-16-21)26-17-43(42-41-26)31(10-11-31)32(34,35)36;1-2-6-26(19-7-4-3-5-8-19)38-29-21(15-34)17-36-31-24(29)13-22(14-25(31)32)37-30(20-9-12-28(33)35-16-20)27-18-41(40-39-27)23-10-11-23;1-41-13-11-27(20-6-3-2-4-7-20)37-29-22(16-33)18-35-31-25(29)14-23(15-26(31)32)36-30(21-8-5-12-34-17-21)28-19-40(39-38-28)24-9-10-24;1-6-16-11-31-22-18(21(16)32-13-26(3,4)5)9-17(10-19(22)28)34-23(24-15(2)33-14-38-24)20-12-37(36-35-20)27(7-8-27)25(29)30/h1,6-9,12-17,28,40-42H,10-11,18H2,2-4H3,(H,38,39);1,3-5,7-9,12-14,16-18,23,26,30,37,39-40H,6,10-11H2,(H,36,38);2-8,12,14-15,17-19,24,27,30,36,38-39H,9-11,13H2,1H3,(H,35,37);1,9-12,14,23,25,34-36H,7-8,13H2,2-5H3,(H,31,32)/t28-;26-,30-;27-,30-;23-/m0111/s1/i;2*30D;.

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

8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylbut-3-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 2282.30 g/mol, XLogP of 24.81, 35 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylbut-3-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 159517234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159517234 — identifiers, structure, computed properties (public domain)

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