8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C121H110Cl5F7N32O2S — CID 157377190

About 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 157377190) has the molecular formula C121H110Cl5F7N32O2S and a molecular weight of 2386.75 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 157377190
• Molecular Formula: C121H110Cl5F7N32O2S
• Molecular Weight: 2386.75 g/mol
• Exact Mass: 2382.75
• IUPAC Name: 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-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)F)CC4)NN3)c3ccc(C#N)c4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(Cl)c4ncccc34)cc2c1NCC(C)(C)C.COC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3C)cc12)c1ccccc1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4scnc4C)cc23)c(F)c1Cl
• InChI: InChI=1S/C34H30F3N9.C32H30Cl2F3N7.C28H27ClN8O.C27H23Cl2FN8OS/c1-5-20-17-41-30-22(16-39)13-23(14-26(30)28(20)42-19-32(2,3)4)43-31(25-9-8-21(15-38)29-24(25)7-6-12-40-29)27-18-46(45-44-27)33(10-11-33)34(35,36)37;1-5-18-15-39-28-22(26(18)40-17-30(2,3)4)13-19(14-24(28)34)41-29(21-8-9-23(33)27-20(21)7-6-12-38-27)25-16-44(43-42-25)31(10-11-31)32(35,36)37;1-17-21(9-6-10-31-17)28(24-15-33-37-36-24)34-20-11-22-26(19(13-30)14-32-27(22)23(29)12-20)35-25(16-38-2)18-7-4-3-5-8-18;1-13-3-4-20(23(30)22(13)29)35-24-15(7-31)8-32-25-18(24)5-16(6-19(25)28)34-26(27-14(2)33-12-40-27)21-9-38(37-36-21)17-10-39-11-17/h1,6-9,12-14,17-18,31,43-45H,10-11,19H2,2-4H3,(H,41,42);1,6-9,12-16,29,41-43H,10-11,17H2,2-4H3,(H,39,40);3-12,14-15,25,28,33-34,36-37H,16H2,1-2H3,(H,32,35);3-6,8-9,12,17,26,34,36-37H,10-11H2,1-2H3,(H,32,35)/t31-;29-;25-,28+;26-/m0011/s1
• InChIKey: BKLMPQYHJXLRGZ-OZVTVXMGSA-N
• XLogP: 25.28
• TPSA: 430.97 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2386.75
LogP ≤ 5	25.28
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 157377190) is 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-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)F)CC4)NN3)c3ccc(C#N)c4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(Cl)c4ncccc34)cc2c1NCC(C)(C)C.COC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3C)cc12)c1ccccc1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4scnc4C)cc23)c(F)c1Cl.

What is the InChIKey of 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is BKLMPQYHJXLRGZ-OZVTVXMGSA-N. The full InChI is InChI=1S/C34H30F3N9.C32H30Cl2F3N7.C28H27ClN8O.C27H23Cl2FN8OS/c1-5-20-17-41-30-22(16-39)13-23(14-26(30)28(20)42-19-32(2,3)4)43-31(25-9-8-21(15-38)29-24(25)7-6-12-40-29)27-18-46(45-44-27)33(10-11-33)34(35,36)37;1-5-18-15-39-28-22(26(18)40-17-30(2,3)4)13-19(14-24(28)34)41-29(21-8-9-23(33)27-20(21)7-6-12-38-27)25-16-44(43-42-25)31(10-11-31)32(35,36)37;1-17-21(9-6-10-31-17)28(24-15-33-37-36-24)34-20-11-22-26(19(13-30)14-32-27(22)23(29)12-20)35-25(16-38-2)18-7-4-3-5-8-18;1-13-3-4-20(23(30)22(13)29)35-24-15(7-31)8-32-25-18(24)5-16(6-19(25)28)34-26(27-14(2)33-12-40-27)21-9-38(37-36-21)17-10-39-11-17/h1,6-9,12-14,17-18,31,43-45H,10-11,19H2,2-4H3,(H,41,42);1,6-9,12-16,29,41-43H,10-11,17H2,2-4H3,(H,39,40);3-12,14-15,25,28,33-34,36-37H,16H2,1-2H3,(H,32,35);3-6,8-9,12,17,26,34,36-37H,10-11H2,1-2H3,(H,32,35)/t31-;29-;25-,28+;26-/m0011/s1.

What are the key properties of 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2386.75 g/mol, XLogP of 25.28, 30 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-2-fluoro-4-methylanilino)-6-[[(R)-(4-methyl-1,3-thiazol-5-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(8-chloroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(2-methyl-3-pyridinyl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 157377190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).