8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C125H126Cl2F6N32 — CID 159487457

About 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 159487457) has the molecular formula C125H126Cl2F6N32 and a molecular weight of 2267.54 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)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 159487457
• Molecular Formula: C125H126Cl2F6N32
• Molecular Weight: 2267.54 g/mol
• Exact Mass: 2265.05
• IUPAC Name: 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4cnn(C)c34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccnc3CC)cc2c1NCC(C)(C)C.[2H]C([2H])(C)C([2H])([2H])[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@@]([2H])(C3=CN(C4CC4)NN3)c3ccc(F)nc3)cc12)c1ccccc1.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cccnc1F
• InChI: InChI=1S/C32H33F2N9.C31H30ClFN8.C31H29ClFN7.C31H34F2N8/c1-6-19-15-36-27-21(14-35)12-22(13-24(27)26(19)37-18-31(2,3)4)39-28(23-9-7-8-20-16-38-42(5)29(20)23)25-17-43(41-40-25)32(10-11-32)30(33)34;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;1-3-19-17-35-29-24(28(19)37-26(4-2)20-9-6-5-7-10-20)15-21(16-25(29)32)36-30(23-11-8-14-34-31(23)33)27-18-40(39-38-27)22-12-13-22;1-6-19-16-36-27-20(15-34)13-21(14-23(27)26(19)37-18-30(3,4)5)38-28(22-9-8-12-35-24(22)7-2)25-17-41(40-39-25)31(10-11-31)29(32)33/h1,7-9,12-13,15-17,28,30,39-41H,10-11,18H2,2-5H3,(H,36,37);3-5,7-9,12-14,16-18,23,26,30,37,39-40H,2,6,10-11H2,1H3,(H,36,38);1,5-11,14-18,22,26,30,36,38-39H,4,12-13H2,2H3,(H,35,37);1,8-9,12-14,16-17,28-29,38-40H,7,10-11,18H2,2-5H3,(H,36,37)/t28-;2*26-,30-;28-/m0110/s1/i;2D2,6D2,30D;30D
• InChIKey: LXTJFTWJFBZGSU-MMKLWUNESA-N
• XLogP: 24.35
• TPSA: 384.86 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2267.54
LogP ≤ 5	24.35
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)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 159487457) is 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

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)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4cnn(C)c34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccnc3CC)cc2c1NCC(C)(C)C.[2H]C([2H])(C)C([2H])([2H])[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@@]([2H])(C3=CN(C4CC4)NN3)c3ccc(F)nc3)cc12)c1ccccc1.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cccnc1F.

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)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is LXTJFTWJFBZGSU-MMKLWUNESA-N. The full InChI is InChI=1S/C32H33F2N9.C31H30ClFN8.C31H29ClFN7.C31H34F2N8/c1-6-19-15-36-27-21(14-35)12-22(13-24(27)26(19)37-18-31(2,3)4)39-28(23-9-7-8-20-16-38-42(5)29(20)23)25-17-43(41-40-25)32(10-11-32)30(33)34;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;1-3-19-17-35-29-24(28(19)37-26(4-2)20-9-6-5-7-10-20)15-21(16-25(29)32)36-30(23-11-8-14-34-31(23)33)27-18-40(39-38-27)22-12-13-22;1-6-19-16-36-27-20(15-34)13-21(14-23(27)26(19)37-18-30(3,4)5)38-28(22-9-8-12-35-24(22)7-2)25-17-41(40-39-25)31(10-11-31)29(32)33/h1,7-9,12-13,15-17,28,30,39-41H,10-11,18H2,2-5H3,(H,36,37);3-5,7-9,12-14,16-18,23,26,30,37,39-40H,2,6,10-11H2,1H3,(H,36,38);1,5-11,14-18,22,26,30,36,38-39H,4,12-13H2,2H3,(H,35,37);1,8-9,12-14,16-17,28-29,38-40H,7,10-11,18H2,2-5H3,(H,36,37)/t28-;2*26-,30-;28-/m0110/s1/i;2D2,6D2,30D;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)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1R)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2267.54 g/mol, XLogP of 24.35, 36 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)-2,2,3,3-tetradeuterio-1-phenylbutyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(2-fluoro-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-ethyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 159487457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).