8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

C122H123Cl6F5N30O2 — CID 160963107

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 160963107) has the molecular formula C122H123Cl6F5N30O2 and a molecular weight of 2349.24 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 160963107
• Molecular Formula: C122H123Cl6F5N30O2
• Molecular Weight: 2349.24 g/mol
• Exact Mass: 2344.85
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)COC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccc5c4CNC5)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cccc5c4CN(C4COC4)C5)cc23)cc1Cl
• InChI: InChI=1S/C31H28Cl2N8O.C31H30Cl2N8.C31H35ClFN7.C29H30ClF4N7O/c1-17-5-6-20(8-26(17)32)37-29-19(10-34)11-35-30-24(29)7-21(9-27(30)33)38-31(28-12-36-40-39-28)23-4-2-3-18-13-41(14-25(18)23)22-15-42-16-22;1-17(2)41-16-28(39-40-41)31(23-6-4-5-19-13-35-15-25(19)23)38-22-9-24-29(37-21-8-7-18(3)26(32)10-21)20(12-34)14-36-30(24)27(33)11-22;1-6-19-15-34-28-23(27(19)35-17-30(3,4)5)13-21(14-24(28)32)37-29(22-9-10-26(33)36-18(22)2)25-16-40(39-38-25)31(11-12-31)20-7-8-20;1-6-17-11-35-25-20(24(17)36-13-27(3,4)5)9-18(10-21(25)30)38-26(19-7-8-23(31)37-16(19)2)22-12-41(40-39-22)28(14-42-15-28)29(32,33)34/h2-9,11-12,22,31,36,38-40H,13-16H2,1H3,(H,35,37);4-11,14,16-17,31,35,38-40H,13,15H2,1-3H3,(H,36,37);1,9-10,13-16,20,29,37-39H,7-8,11-12,17H2,2-5H3,(H,34,35);1,7-12,26,38-40H,13-15H2,2-5H3,(H,35,36)/t2*31-;29-;26-/m0000/s1
• InChIKey: SXGKJMYGGQBUQB-LSMVCDSDSA-N
• XLogP: 24.84
• TPSA: 372.88 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2349.24
LogP ≤ 5	24.84
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

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)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 160963107) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)COC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccc5c4CNC5)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cccc5c4CN(C4COC4)C5)cc23)cc1Cl.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The InChIKey is SXGKJMYGGQBUQB-LSMVCDSDSA-N. The full InChI is InChI=1S/C31H28Cl2N8O.C31H30Cl2N8.C31H35ClFN7.C29H30ClF4N7O/c1-17-5-6-20(8-26(17)32)37-29-19(10-34)11-35-30-24(29)7-21(9-27(30)33)38-31(28-12-36-40-39-28)23-4-2-3-18-13-41(14-25(18)23)22-15-42-16-22;1-17(2)41-16-28(39-40-41)31(23-6-4-5-19-13-35-15-25(19)23)38-22-9-24-29(37-21-8-7-18(3)26(32)10-21)20(12-34)14-36-30(24)27(33)11-22;1-6-19-15-34-28-23(27(19)35-17-30(3,4)5)13-21(14-24(28)32)37-29(22-9-10-26(33)36-18(22)2)25-16-40(39-38-25)31(11-12-31)20-7-8-20;1-6-17-11-35-25-20(24(17)36-13-27(3,4)5)9-18(10-21(25)30)38-26(19-7-8-23(31)37-16(19)2)22-12-41(40-39-22)28(14-42-15-28)29(32,33)34/h2-9,11-12,22,31,36,38-40H,13-16H2,1H3,(H,35,37);4-11,14,16-17,31,35,38-40H,13,15H2,1-3H3,(H,36,37);1,9-10,13-16,20,29,37-39H,7-8,11-12,17H2,2-5H3,(H,34,35);1,7-12,26,38-40H,13-15H2,2-5H3,(H,35,36)/t2*31-;29-;26-/m0000/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 2349.24 g/mol, XLogP of 24.84, 29 rotatable bonds, 18 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)-2,3-dihydro-1H-isoindol-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)-2,3-dihydro-1H-triazol-4-yl-[2-(oxetan-3-yl)-1,3-dihydroisoindol-4-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)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-[3-(trifluoromethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 160963107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).