8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C111H105Cl4F6IN32O2 — CID 159877901

About 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 159877901) has the molecular formula C111H105Cl4F6IN32O2 and a molecular weight of 2301.99 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 159877901
• Molecular Formula: C111H105Cl4F6IN32O2
• Molecular Weight: 2301.99 g/mol
• Exact Mass: 2298.68
• IUPAC Name: 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc4cccnc4c3)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(I)N(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.COC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cocn3)cc12)c1ccccc1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4ccnn4C)cc23)c(F)c1Cl
• InChI: InChI=1S/C33H32F2N8.C29H30ClF3IN7.C25H23ClN8O2.C24H20Cl2FN9/c1-5-20-17-38-29-23(16-36)13-24(15-25(29)28(20)39-19-32(2,3)4)40-30(22-9-8-21-7-6-12-37-26(21)14-22)27-18-43(42-41-27)33(10-11-33)31(34)35;1-6-16-13-35-23-19(22(16)36-14-28(3,4)5)11-17(12-20(23)30)38-24(18-7-8-21(31)37-15(18)2)25-26(34)41(40-39-25)29(9-10-29)27(32)33;1-35-12-21(15-5-3-2-4-6-15)32-23-16(9-27)10-28-24-18(23)7-17(8-19(24)26)31-25(20-11-30-34-33-20)22-13-36-14-29-22;1-12-3-4-17(21(27)20(12)26)33-22-13(9-28)10-29-23-15(22)7-14(8-16(23)25)32-24(18-11-30-35-34-18)19-5-6-31-36(19)2/h1,6-9,12-15,17-18,30-31,40-42H,10-11,19H2,2-4H3,(H,38,39);1,7-8,11-13,24,27,38-40H,9-10,14H2,2-5H3,(H,35,36);2-8,10-11,13-14,21,25,30-31,33-34H,12H2,1H3,(H,28,32);3-8,10-11,24,30,32,34-35H,1-2H3,(H,29,33)/t30-;24-;21-,25-;24-/m0011/s1
• InChIKey: NTDLBFQYYJYXEZ-AJTMXLJXSA-N
• XLogP: 22.36
• TPSA: 424.81 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 31
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2301.99
LogP ≤ 5	22.36
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 159877901) is 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]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)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc4cccnc4c3)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(I)N(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.COC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cocn3)cc12)c1ccccc1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4ccnn4C)cc23)c(F)c1Cl.

What is the InChIKey of 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is NTDLBFQYYJYXEZ-AJTMXLJXSA-N. The full InChI is InChI=1S/C33H32F2N8.C29H30ClF3IN7.C25H23ClN8O2.C24H20Cl2FN9/c1-5-20-17-38-29-23(16-36)13-24(15-25(29)28(20)39-19-32(2,3)4)40-30(22-9-8-21-7-6-12-37-26(21)14-22)27-18-43(42-41-27)33(10-11-33)31(34)35;1-6-16-13-35-23-19(22(16)36-14-28(3,4)5)11-17(12-20(23)30)38-24(18-7-8-21(31)37-15(18)2)25-26(34)41(40-39-25)29(9-10-29)27(32)33;1-35-12-21(15-5-3-2-4-6-15)32-23-16(9-27)10-28-24-18(23)7-17(8-19(24)26)31-25(20-11-30-34-33-20)22-13-36-14-29-22;1-12-3-4-17(21(27)20(12)26)33-22-13(9-28)10-29-23-15(22)7-14(8-16(23)25)32-24(18-11-30-35-34-18)19-5-6-31-36(19)2/h1,6-9,12-15,17-18,30-31,40-42H,10-11,19H2,2-4H3,(H,38,39);1,7-8,11-13,24,27,38-40H,9-10,14H2,2-5H3,(H,35,36);2-8,10-11,13-14,21,25,30-31,33-34H,12H2,1H3,(H,28,32);3-8,10-11,24,30,32,34-35H,1-2H3,(H,29,33)/t30-;24-;21-,25-;24-/m0011/s1.

What are the key properties of 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2301.99 g/mol, XLogP of 22.36, 31 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(2-methylpyrazol-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-7-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 159877901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).