8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

C124H126Cl3F11N34S — CID 159159126

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (PubChem CID 159159126) has the molecular formula C124H126Cl3F11N34S and a molecular weight of 2440.01 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile
• PubChem CID: 159159126
• Molecular Formula: C124H126Cl3F11N34S
• Molecular Weight: 2440.01 g/mol
• Exact Mass: 2436.95
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=C(C4CC4)N(C4CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=C(F)N([C@@H](C)CF)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)c3ccc(C(F)(F)F)s3)NN2)CC1.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(C)c5)c4c3)c3cncnc3)NN2)CC1
• InChI: InChI=1S/C32H31Cl2F3N8S.C32H35FN8.C31H32ClFN10.C29H28F6N8/c1-3-44-10-8-22(9-11-44)45-17-26(42-43-45)31(27-6-7-28(46-27)32(35,36)37)41-21-12-23-29(40-20-5-4-18(2)24(33)13-20)19(15-38)16-39-30(23)25(34)14-21;1-6-19-16-35-28-21(15-34)13-22(14-25(28)27(19)36-17-32(3,4)5)38-29(24-11-12-26(33)37-18(24)2)30-31(20-7-8-20)41(40-39-30)23-9-10-23;1-3-42-8-6-24(7-9-42)43-17-28(40-41-43)30(21-14-35-18-36-15-21)39-23-11-25-29(38-22-4-5-27(33)19(2)10-22)20(13-34)16-37-31(25)26(32)12-23;1-6-17-13-37-24-18(12-36)9-19(10-21(24)23(17)38-14-28(4,5)29(33,34)35)40-25(20-7-8-22(31)39-16(20)3)26-27(32)43(42-41-26)15(2)11-30/h4-7,12-14,16-17,22,31,41-43H,3,8-11H2,1-2H3,(H,39,40);1,11-14,16,20,23,29,38-40H,7-10,17H2,2-5H3,(H,35,36);4-5,10-12,14-18,24,30,39-41H,3,6-9H2,1-2H3,(H,37,38);1,7-10,13,15,25,40-42H,11,14H2,2-5H3,(H,37,38)/t31-;29-;30-;15-,25-/m1000/s1
• InChIKey: KKGSMAMHUDWIDY-MQJHECNJSA-N
• XLogP: 25.45
• TPSA: 410.20 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2440.01
LogP ≤ 5	25.45
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (CID 159159126) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=C(C4CC4)N(C4CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=C(F)N([C@@H](C)CF)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)c3ccc(C(F)(F)F)s3)NN2)CC1.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(C)c5)c4c3)c3cncnc3)NN2)CC1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The InChIKey is KKGSMAMHUDWIDY-MQJHECNJSA-N. The full InChI is InChI=1S/C32H31Cl2F3N8S.C32H35FN8.C31H32ClFN10.C29H28F6N8/c1-3-44-10-8-22(9-11-44)45-17-26(42-43-45)31(27-6-7-28(46-27)32(35,36)37)41-21-12-23-29(40-20-5-4-18(2)24(33)13-20)19(15-38)16-39-30(23)25(34)14-21;1-6-19-16-35-28-21(15-34)13-22(14-25(28)27(19)36-17-32(3,4)5)38-29(24-11-12-26(33)37-18(24)2)30-31(20-7-8-20)41(40-39-30)23-9-10-23;1-3-42-8-6-24(7-9-42)43-17-28(40-41-43)30(21-14-35-18-36-15-21)39-23-11-25-29(38-22-4-5-27(33)19(2)10-22)20(13-34)16-37-31(25)26(32)12-23;1-6-17-13-37-24-18(12-36)9-19(10-21(24)23(17)38-14-28(4,5)29(33,34)35)40-25(20-7-8-22(31)39-16(20)3)26-27(32)43(42-41-26)15(2)11-30/h4-7,12-14,16-17,22,31,41-43H,3,8-11H2,1-2H3,(H,39,40);1,11-14,16,20,23,29,38-40H,7-10,17H2,2-5H3,(H,35,36);4-5,10-12,14-18,24,30,39-41H,3,6-9H2,1-2H3,(H,37,38);1,7-10,13,15,25,40-42H,11,14H2,2-5H3,(H,37,38)/t31-;29-;30-;15-,25-/m1000/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile has a molecular weight of 2440.01 g/mol, XLogP of 25.45, 33 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[5-(trifluoromethyl)thiophen-2-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-[[(S)-(3,4-dicyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;3-ethynyl-6-[[(S)-[4-fluoro-3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile is sourced from PubChem (CID 159159126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).