8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C127H128Cl4F8N32OS2 — CID 161419992

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 161419992) has the molecular formula C127H128Cl4F8N32OS2 and a molecular weight of 2476.57 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 161419992
• Molecular Formula: C127H128Cl4F8N32OS2
• Molecular Weight: 2476.57 g/mol
• Exact Mass: 2472.90
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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)CC)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4csc5c4CCN(C)C5)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4csc5c4CCNC5)cc23)cc1Cl
• InChI: InChI=1S/C34H31F5N8O.C32H35F3N8.C31H32Cl2N8S.C30H30Cl2N8S/c1-5-19-16-41-28-20(15-40)13-21(14-25(28)27(19)42-18-32(2,3)34(37,38)39)43-29(26-17-47(45-44-26)33(10-11-33)31(35)36)23-7-6-8-24-22(23)9-12-46(4)30(24)48;1-7-20-16-37-28-21(15-36)13-22(14-24(28)27(20)38-18-30(4,5)6)40-29(23-9-10-26(33)39-19(23)3)25-17-43(42-41-25)31(11-12-31)32(34,35)8-2;1-17(2)41-14-27(38-39-41)31(24-16-42-28-15-40(4)8-7-22(24)28)37-21-9-23-29(36-20-6-5-18(3)25(32)10-20)19(12-34)13-35-30(23)26(33)11-21;1-16(2)40-14-26(38-39-40)30(23-15-41-27-13-34-7-6-21(23)27)37-20-8-22-28(36-19-5-4-17(3)24(31)9-19)18(11-33)12-35-29(22)25(32)10-20/h1,6-9,12-14,16-17,29,31,43-45H,10-11,18H2,2-4H3,(H,41,42);1,9-10,13-14,16-17,29,40-42H,8,11-12,18H2,2-6H3,(H,37,38);5-6,9-11,13-14,16-17,31,37-39H,7-8,15H2,1-4H3,(H,35,36);4-5,8-10,12,14-16,30,34,37-39H,6-7,13H2,1-3H3,(H,35,36)/t2*29-;31-;30-/m0000/s1
• InChIKey: VWPGWIRMHZAXCO-JDXRMKPVSA-N
• XLogP: 26.49
• TPSA: 402.32 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2476.57
LogP ≤ 5	26.49
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

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-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 161419992) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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)CC)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4csc5c4CCN(C)C5)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4csc5c4CCNC5)cc23)cc1Cl.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is VWPGWIRMHZAXCO-JDXRMKPVSA-N. The full InChI is InChI=1S/C34H31F5N8O.C32H35F3N8.C31H32Cl2N8S.C30H30Cl2N8S/c1-5-19-16-41-28-20(15-40)13-21(14-25(28)27(19)42-18-32(2,3)34(37,38)39)43-29(26-17-47(45-44-26)33(10-11-33)31(35)36)23-7-6-8-24-22(23)9-12-46(4)30(24)48;1-7-20-16-37-28-21(15-36)13-22(14-24(28)27(20)38-18-30(4,5)6)40-29(23-9-10-26(33)39-19(23)3)25-17-43(42-41-25)31(11-12-31)32(34,35)8-2;1-17(2)41-14-27(38-39-41)31(24-16-42-28-15-40(4)8-7-22(24)28)37-21-9-23-29(36-20-6-5-18(3)25(32)10-20)19(12-34)13-35-30(23)26(33)11-21;1-16(2)40-14-26(38-39-40)30(23-15-41-27-13-34-7-6-21(23)27)37-20-8-22-28(36-19-5-4-17(3)24(31)9-19)18(11-33)12-35-29(22)25(32)10-20/h1,6-9,12-14,16-17,29,31,43-45H,10-11,18H2,2-4H3,(H,41,42);1,9-10,13-14,16-17,29,40-42H,8,11-12,18H2,2-6H3,(H,37,38);5-6,9-11,13-14,16-17,31,37-39H,7-8,15H2,1-4H3,(H,35,36);4-5,8-10,12,14-16,30,34,37-39H,6-7,13H2,1-3H3,(H,35,36)/t2*29-;31-;30-/m0000/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2476.57 g/mol, XLogP of 26.49, 32 rotatable bonds, 17 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-[[(S)-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;6-[[(S)-[3-[1-(1,1-difluoropropyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 161419992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).