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

C131H135Cl6F6N31O4 — CID 157472782

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

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-oxo-1,2-dihydroisoindol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3-dimethyloxan-4-yl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-[(4R)-3,3-dimethyloxan-4-yl]-3-ethynylquinoline-4,6-diamine (PubChem CID 157472782) has the molecular formula C131H135Cl6F6N31O4 and a molecular weight of 2534.44 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-oxo-1,2-dihydroisoindol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3-dimethyloxan-4-yl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-[(4R)-3,3-dimethyloxan-4-yl]-3-ethynylquinoline-4,6-diamine.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-oxo-1,2-dihydroisoindol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3-dimethyloxan-4-yl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-[(4R)-3,3-dimethyloxan-4-yl]-3-ethynylquinoline-4,6-diamine
• PubChem CID: 157472782
• Molecular Formula: C131H135Cl6F6N31O4
• Molecular Weight: 2534.44 g/mol
• Exact Mass: 2529.93
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-oxo-1,2-dihydroisoindol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3-dimethyloxan-4-yl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-[(4R)-3,3-dimethyloxan-4-yl]-3-ethynylquinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NC1CCOCC1(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1N[C@@H]1CCOCC1(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccc5c4C(=O)NC5)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccc5c4C(=O)N(C)C5)cc23)cc1Cl
• InChI: InChI=1S/C38H41Cl2N9O.C31H28Cl2N8O.2C31H33ClF3N7O/c1-22-9-10-25(16-30(22)39)43-34-24(18-41)19-42-35-29(34)15-26(17-31(35)40)44-36(28-8-6-7-23-20-47(5)37(50)33(23)28)32-21-49(46-45-32)27-11-13-48(14-12-27)38(2,3)4;1-16(2)41-15-26(39-40-41)30(22-6-4-5-18-13-36-31(42)27(18)22)38-21-9-23-28(37-20-8-7-17(3)24(32)10-20)19(12-34)14-35-29(23)25(33)11-21;2*1-5-18-14-36-27-21(26(18)39-24-8-11-43-16-30(24,3)4)12-19(13-22(27)32)38-28(20-6-7-25(33)37-17(20)2)23-15-42(41-40-23)31(9-10-31)29(34)35/h6-10,15-17,19,21,27,36,44-46H,11-14,20H2,1-5H3,(H,42,43);4-11,14-16,30,38-40H,13H2,1-3H3,(H,35,37)(H,36,42);2*1,6-7,12-15,24,28-29,38,40-41H,8-11,16H2,2-4H3,(H,36,39)/t36-;30-;24?,28-;24-,28+/m0001/s1
• InChIKey: BVFWWFQMBZAETH-CUGOXEOXSA-N
• XLogP: 26.18
• TPSA: 401.47 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2534.44
LogP ≤ 5	26.18
H-Bond Donors ≤ 5	17
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)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-oxo-1,2-dihydroisoindol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3-dimethyloxan-4-yl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-[(4R)-3,3-dimethyloxan-4-yl]-3-ethynylquinoline-4,6-diamine?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-oxo-1,2-dihydroisoindol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3-dimethyloxan-4-yl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-[(4R)-3,3-dimethyloxan-4-yl]-3-ethynylquinoline-4,6-diamine (CID 157472782) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-oxo-1,2-dihydroisoindol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3-dimethyloxan-4-yl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-[(4R)-3,3-dimethyloxan-4-yl]-3-ethynylquinoline-4,6-diamine.

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

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-oxo-1,2-dihydroisoindol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3-dimethyloxan-4-yl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-[(4R)-3,3-dimethyloxan-4-yl]-3-ethynylquinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NC1CCOCC1(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1N[C@@H]1CCOCC1(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccc5c4C(=O)NC5)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccc5c4C(=O)N(C)C5)cc23)cc1Cl.

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

The InChIKey is BVFWWFQMBZAETH-CUGOXEOXSA-N. The full InChI is InChI=1S/C38H41Cl2N9O.C31H28Cl2N8O.2C31H33ClF3N7O/c1-22-9-10-25(16-30(22)39)43-34-24(18-41)19-42-35-29(34)15-26(17-31(35)40)44-36(28-8-6-7-23-20-47(5)37(50)33(23)28)32-21-49(46-45-32)27-11-13-48(14-12-27)38(2,3)4;1-16(2)41-15-26(39-40-41)30(22-6-4-5-18-13-36-31(42)27(18)22)38-21-9-23-28(37-20-8-7-17(3)24(32)10-20)19(12-34)14-35-29(23)25(33)11-21;2*1-5-18-14-36-27-21(26(18)39-24-8-11-43-16-30(24,3)4)12-19(13-22(27)32)38-28(20-6-7-25(33)37-17(20)2)23-15-42(41-40-23)31(9-10-31)29(34)35/h6-10,15-17,19,21,27,36,44-46H,11-14,20H2,1-5H3,(H,42,43);4-11,14-16,30,38-40H,13H2,1-3H3,(H,35,37)(H,36,42);2*1,6-7,12-15,24,28-29,38,40-41H,8-11,16H2,2-4H3,(H,36,39)/t36-;30-;24?,28-;24-,28+/m0001/s1.

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

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-oxo-1,2-dihydroisoindol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3-dimethyloxan-4-yl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-[(4R)-3,3-dimethyloxan-4-yl]-3-ethynylquinoline-4,6-diamine has a molecular weight of 2534.44 g/mol, XLogP of 26.18, 30 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-oxo-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-oxo-1,2-dihydroisoindol-4-yl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(3,3-dimethyloxan-4-yl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-[(4R)-3,3-dimethyloxan-4-yl]-3-ethynylquinoline-4,6-diamine is sourced from PubChem (CID 157472782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).