8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine

C115H116Cl6F3N31O — CID 159411544

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine (PubChem CID 159411544) has the molecular formula C115H116Cl6F3N31O and a molecular weight of 2218.12 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine
• PubChem CID: 159411544
• Molecular Formula: C115H116Cl6F3N31O
• Molecular Weight: 2218.12 g/mol
• Exact Mass: 2213.81
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(CF)CF)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN([C@@H](C)CF)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cncn4C)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cocn4)cc23)cc1Cl
• InChI: InChI=1S/C31H32ClF2N7.C31H33ClFN7.C27H27Cl2N9.C26H24Cl2N8O/c1-5-19-16-36-29-24(28(19)37-18-31(2,3)4)12-20(13-25(29)32)38-30(27-17-41(40-39-27)21(14-33)15-34)23-8-6-10-26-22(23)9-7-11-35-26;1-6-20-16-35-29-24(28(20)36-18-31(3,4)5)13-21(14-25(29)32)37-30(27-17-40(39-38-27)19(2)15-33)23-9-7-11-26-22(23)10-8-12-34-26;1-15(2)38-13-23(35-36-38)27(24-12-31-14-37(24)4)34-19-7-20-25(33-18-6-5-16(3)21(28)8-18)17(10-30)11-32-26(20)22(29)9-19;1-14(2)36-11-22(34-35-36)26(23-12-37-13-31-23)33-18-6-19-24(32-17-5-4-15(3)20(27)7-17)16(9-29)10-30-25(19)21(28)8-18/h1,6-13,16-17,21,30,38-40H,14-15,18H2,2-4H3,(H,36,37);1,7-14,16-17,19,30,37-39H,15,18H2,2-5H3,(H,35,36);5-9,11-15,27,34-36H,1-4H3,(H,32,33);4-8,10-14,26,33-35H,1-3H3,(H,30,32)/t30-;19-,30-;27-;26-/m0011/s1
• InChIKey: LOQFOEXNZMVWQW-CIFMANFXSA-N
• XLogP: 25.16
• TPSA: 374.21 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2218.12
LogP ≤ 5	25.16
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

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-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine (CID 159411544) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(CF)CF)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN([C@@H](C)CF)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cncn4C)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cocn4)cc23)cc1Cl.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine?

The InChIKey is LOQFOEXNZMVWQW-CIFMANFXSA-N. The full InChI is InChI=1S/C31H32ClF2N7.C31H33ClFN7.C27H27Cl2N9.C26H24Cl2N8O/c1-5-19-16-36-29-24(28(19)37-18-31(2,3)4)12-20(13-25(29)32)38-30(27-17-41(40-39-27)21(14-33)15-34)23-8-6-10-26-22(23)9-7-11-35-26;1-6-20-16-35-29-24(28(20)36-18-31(3,4)5)13-21(14-25(29)32)37-30(27-17-40(39-38-27)19(2)15-33)23-9-7-11-26-22(23)10-8-12-34-26;1-15(2)38-13-23(35-36-38)27(24-12-31-14-37(24)4)34-19-7-20-25(33-18-6-5-16(3)21(28)8-18)17(10-30)11-32-26(20)22(29)9-19;1-14(2)36-11-22(34-35-36)26(23-12-37-13-31-23)33-18-6-19-24(32-17-5-4-15(3)20(27)7-17)16(9-29)10-30-25(19)21(28)8-18/h1,6-13,16-17,21,30,38-40H,14-15,18H2,2-4H3,(H,36,37);1,7-14,16-17,19,30,37-39H,15,18H2,2-5H3,(H,35,36);5-9,11-15,27,34-36H,1-4H3,(H,32,33);4-8,10-14,26,33-35H,1-3H3,(H,30,32)/t30-;19-,30-;27-;26-/m0011/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine has a molecular weight of 2218.12 g/mol, XLogP of 25.16, 31 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-methylimidazol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-1,3-oxazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine is sourced from PubChem (CID 159411544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).