8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

C127H121Cl3F7N33 — CID 157249203

About 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (PubChem CID 157249203) has the molecular formula C127H121Cl3F7N33 and a molecular weight of 2350.95 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• PubChem CID: 157249203
• Molecular Formula: C127H121Cl3F7N33
• Molecular Weight: 2350.95 g/mol
• Exact Mass: 2347.96
• IUPAC Name: 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• SMILES: C#CCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccnc3C)cc12)c1ccccc1.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4cn(C)nc34)cc2c1NCC(C)(C)C.[2H]C1=C([C@@H](Nc2cc(C#N)c3ncc(C#C)c(NCC(C)(C)C)c3c2)c2ccc(F)nc2C)NNN1C1(C(F)(F)F)CC1.[2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CCC#C)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cccnc1Cl
• InChI: InChI=1S/C33H31ClN8.C32H28Cl2N8.C32H32F3N9.C30H30F4N8/c1-3-4-12-29(22-9-6-5-7-10-22)39-31-23(18-35)19-37-32-27(31)16-24(17-28(32)34)38-33(26-11-8-15-36-21(26)2)30-20-42(41-40-30)25-13-14-25;1-2-3-11-27(20-8-5-4-6-9-20)39-29-21(17-35)18-37-30-25(29)15-22(16-26(30)33)38-31(24-10-7-14-36-32(24)34)28-19-42(41-40-28)23-12-13-23;1-6-19-15-37-27-21(14-36)12-22(13-24(27)26(19)38-18-30(2,3)4)39-29(23-9-7-8-20-16-43(5)41-28(20)23)25-17-44(42-40-25)31(10-11-31)32(33,34)35;1-6-18-14-36-26-19(13-35)11-20(12-22(26)25(18)37-16-28(3,4)5)39-27(21-7-8-24(31)38-17(21)2)23-15-42(41-40-23)29(9-10-29)30(32,33)34/h1,5-11,15-17,19-20,25,29,33,38,40-41H,4,12-14H2,2H3,(H,37,39);1,4-10,14-16,18-19,23,27,31,38,40-41H,3,11-13H2,(H,37,39);1,7-9,12-13,15-17,29,39-40,42H,10-11,18H2,2-5H3,(H,37,38);1,7-8,11-12,14-15,27,39-41H,9-10,16H2,2-5H3,(H,36,37)/t29-,33+;27-,31+;29-;27-/m1100/s1/i;31D;;15D
• InChIKey: AWDIFLQXBDSXDA-ZYACYBPPSA-N
• XLogP: 25.02
• TPSA: 408.65 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2350.95
LogP ≤ 5	25.02
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

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-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (CID 157249203) is 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is C#CCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccnc3C)cc12)c1ccccc1.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4cn(C)nc34)cc2c1NCC(C)(C)C.[2H]C1=C([C@@H](Nc2cc(C#N)c3ncc(C#C)c(NCC(C)(C)C)c3c2)c2ccc(F)nc2C)NNN1C1(C(F)(F)F)CC1.[2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CCC#C)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1cccnc1Cl.

What is the InChIKey of 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The InChIKey is AWDIFLQXBDSXDA-ZYACYBPPSA-N. The full InChI is InChI=1S/C33H31ClN8.C32H28Cl2N8.C32H32F3N9.C30H30F4N8/c1-3-4-12-29(22-9-6-5-7-10-22)39-31-23(18-35)19-37-32-27(31)16-24(17-28(32)34)38-33(26-11-8-15-36-21(26)2)30-20-42(41-40-30)25-13-14-25;1-2-3-11-27(20-8-5-4-6-9-20)39-29-21(17-35)18-37-30-25(29)15-22(16-26(30)33)38-31(24-10-7-14-36-32(24)34)28-19-42(41-40-28)23-12-13-23;1-6-19-15-37-27-21(14-36)12-22(13-24(27)26(19)38-18-30(2,3)4)39-29(23-9-7-8-20-16-43(5)41-28(20)23)25-17-44(42-40-25)31(10-11-31)32(33,34)35;1-6-18-14-36-26-19(13-35)11-20(12-22(26)25(18)37-16-28(3,4)5)39-27(21-7-8-24(31)38-17(21)2)23-15-42(41-40-23)29(9-10-29)30(32,33)34/h1,5-11,15-17,19-20,25,29,33,38,40-41H,4,12-14H2,2H3,(H,37,39);1,4-10,14-16,18-19,23,27,31,38,40-41H,3,11-13H2,(H,37,39);1,7-9,12-13,15-17,29,39-40,42H,10-11,18H2,2-5H3,(H,37,38);1,7-8,11-12,14-15,27,39-41H,9-10,16H2,2-5H3,(H,36,37)/t29-,33+;27-,31+;29-;27-/m1100/s1/i;31D;;15D.

What are the key properties of 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2350.95 g/mol, XLogP of 25.02, 34 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;6-[[(S)-[4-deuterio-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 157249203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).