6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

C124H128Cl6F6N34O — CID 162057752

About 6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 162057752) has the molecular formula C124H128Cl6F6N34O and a molecular weight of 2437.33 g/mol. Its IUPAC name is 6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 162057752
• Molecular Formula: C124H128Cl6F6N34O
• Molecular Weight: 2437.33 g/mol
• Exact Mass: 2432.90
• IUPAC Name: 6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)C(F)(F)F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c3NNN4)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccc5[nH]cnc45)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccc5c4C(=O)NC5)cc23)cc1Cl
• InChI: InChI=1S/C37H39Cl2N9O.C30H27Cl2N9.C29H32ClF2N9.C28H30ClF4N7/c1-21-8-9-24(15-29(21)38)43-33-23(17-40)19-41-34-28(33)14-25(16-30(34)39)44-35(27-7-5-6-22-18-42-36(49)32(22)27)31-20-48(46-45-31)26-10-12-47(13-11-26)37(2,3)4;1-16(2)41-14-26(39-40-41)30(21-5-4-6-25-29(21)36-15-35-25)38-20-9-22-27(37-19-8-7-17(3)23(31)10-19)18(12-33)13-34-28(22)24(32)11-20;1-5-16-13-33-24-19(23(16)34-15-28(2,3)4)11-17(12-20(24)30)35-25(18-7-6-8-21-26(18)38-39-36-21)22-14-41(40-37-22)29(9-10-29)27(31)32;1-7-17-12-34-25-20(24(17)35-14-27(4,5)6)10-18(11-21(25)29)37-26(19-8-9-23(30)36-15(19)2)22-13-40(39-38-22)16(3)28(31,32)33/h5-9,14-16,19-20,26,35,44-46H,10-13,18H2,1-4H3,(H,41,43)(H,42,49);4-11,13-16,30,38-40H,1-3H3,(H,34,37)(H,35,36);1,6-8,11-14,25,27,35-40H,9-10,15H2,2-4H3,(H,33,34);1,8-13,16,26,37-39H,14H2,2-6H3,(H,34,35)/t35-;30-;25-;16?,26-/m0000/s1
• InChIKey: YZKJDDSHIYAJOK-CTVBKYQQSA-N
• XLogP: 26.50
• TPSA: 414.58 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2437.33
LogP ≤ 5	26.50
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	33

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 6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The IUPAC name of 6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 162057752) is 6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

What is the SMILES notation for 6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The canonical SMILES for 6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)C(F)(F)F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c3NNN4)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccc5[nH]cnc45)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccc5c4C(=O)NC5)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The InChIKey is YZKJDDSHIYAJOK-CTVBKYQQSA-N. The full InChI is InChI=1S/C37H39Cl2N9O.C30H27Cl2N9.C29H32ClF2N9.C28H30ClF4N7/c1-21-8-9-24(15-29(21)38)43-33-23(17-40)19-41-34-28(33)14-25(16-30(34)39)44-35(27-7-5-6-22-18-42-36(49)32(22)27)31-20-48(46-45-31)26-10-12-47(13-11-26)37(2,3)4;1-16(2)41-14-26(39-40-41)30(21-5-4-6-25-29(21)36-15-35-25)38-20-9-22-27(37-19-8-7-17(3)23(31)10-19)18(12-33)13-34-28(22)24(32)11-20;1-5-16-13-33-24-19(23(16)34-15-28(2,3)4)11-17(12-20(24)30)35-25(18-7-6-8-21-26(18)38-39-36-21)22-14-41(40-37-22)29(9-10-29)27(31)32;1-7-17-12-34-25-20(24(17)35-14-27(4,5)6)10-18(11-21(25)29)37-26(19-8-9-23(30)36-15(19)2)22-13-40(39-38-22)16(3)28(31,32)33/h5-9,14-16,19-20,26,35,44-46H,10-13,18H2,1-4H3,(H,41,43)(H,42,49);4-11,13-16,30,38-40H,1-3H3,(H,34,37)(H,35,36);1,6-8,11-14,25,27,35-40H,9-10,15H2,2-4H3,(H,33,34);1,8-13,16,26,37-39H,14H2,2-6H3,(H,34,35)/t35-;30-;25-;16?,26-/m0000/s1.

What are the key properties of 6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 2437.33 g/mol, XLogP of 26.50, 29 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-1H-benzimidazol-4-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-benzotriazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1,1,1-trifluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 162057752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).