8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

C112H100Cl4F3N33OS4 — CID 157122812

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (PubChem CID 157122812) has the molecular formula C112H100Cl4F3N33OS4 and a molecular weight of 2251.34 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• PubChem CID: 157122812
• Molecular Formula: C112H100Cl4F3N33OS4
• Molecular Weight: 2251.34 g/mol
• Exact Mass: 2247.64
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3csc4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3csc4cnccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4cscn4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CC#N)NN4)c4cscn4)cc23)cc1Cl
• InChI: InChI=1S/C31H29F3N8S.C30H30N8S.C26H22Cl2N8OS.C25H19Cl2N9S/c1-5-18-13-37-27-19(12-35)10-20(11-22(27)26(18)38-17-29(2,3)4)39-28(23-16-43-25-14-36-9-6-21(23)25)24-15-42(41-40-24)30(7-8-30)31(32,33)34;1-5-18-13-33-28-19(12-31)10-20(11-23(28)27(18)34-17-30(2,3)4)35-29(25-15-38(37-36-25)21-6-7-21)24-16-39-26-14-32-9-8-22(24)26;1-14-2-3-16(5-20(14)27)32-24-15(7-29)8-30-25-19(24)4-17(6-21(25)28)33-26(23-12-38-13-31-23)22-9-36(35-34-22)18-10-37-11-18;1-14-2-3-16(7-19(14)26)32-23-15(9-29)10-30-24-18(23)6-17(8-20(24)27)33-25(22-12-37-13-31-22)21-11-36(5-4-28)35-34-21/h1,6,9-11,13-16,28,39-41H,7-8,17H2,2-4H3,(H,37,38);1,8-11,13-16,21,29,35-37H,6-7,17H2,2-4H3,(H,33,34);2-6,8-9,12-13,18,26,33-35H,10-11H2,1H3,(H,30,32);2-3,6-8,10-13,25,33-35H,5H2,1H3,(H,30,32)/t28-;29-;26-;25-/m0011/s1
• InChIKey: AIEBULIULNKZJI-VGMRUQIHSA-N
• XLogP: 23.61
• TPSA: 436.74 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 38
• Rotatable Bonds: 28
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2251.34
LogP ≤ 5	23.61
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', '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-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (CID 157122812) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3csc4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3csc4cnccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4cscn4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CC#N)NN4)c4cscn4)cc23)cc1Cl.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The InChIKey is AIEBULIULNKZJI-VGMRUQIHSA-N. The full InChI is InChI=1S/C31H29F3N8S.C30H30N8S.C26H22Cl2N8OS.C25H19Cl2N9S/c1-5-18-13-37-27-19(12-35)10-20(11-22(27)26(18)38-17-29(2,3)4)39-28(23-16-43-25-14-36-9-6-21(23)25)24-15-42(41-40-24)30(7-8-30)31(32,33)34;1-5-18-13-33-28-19(12-31)10-20(11-23(28)27(18)34-17-30(2,3)4)35-29(25-15-38(37-36-25)21-6-7-21)24-16-39-26-14-32-9-8-22(24)26;1-14-2-3-16(5-20(14)27)32-24-15(7-29)8-30-25-19(24)4-17(6-21(25)28)33-26(23-12-38-13-31-23)22-9-36(35-34-22)18-10-37-11-18;1-14-2-3-16(7-19(14)26)32-23-15(9-29)10-30-24-18(23)6-17(8-20(24)27)33-25(22-12-37-13-31-22)21-11-36(5-4-28)35-34-21/h1,6,9-11,13-16,28,39-41H,7-8,17H2,2-4H3,(H,37,38);1,8-11,13-16,21,29,35-37H,6-7,17H2,2-4H3,(H,33,34);2-6,8-9,12-13,18,26,33-35H,10-11H2,1H3,(H,30,32);2-3,6-8,10-13,25,33-35H,5H2,1H3,(H,30,32)/t28-;29-;26-;25-/m0011/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2251.34 g/mol, XLogP of 23.61, 28 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(cyanomethyl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-thieno[2,3-c]pyridin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 157122812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).