6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid

C128H145Cl6F4N31O4 — CID 157337573

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 157337573) has the molecular formula C128H145Cl6F4N31O4 and a molecular weight of 2471.50 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 157337573
• Molecular Formula: C128H145Cl6F4N31O4
• Molecular Weight: 2471.50 g/mol
• Exact Mass: 2467.02
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(=O)O)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)C4CCOCC4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4ccc(OC(C)C)nc4)cc23)cc1Cl.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(C2(C(F)F)CC2)NN1)c1ccc(F)nc1
• InChI: InChI=1S/C37H43Cl2N9O.C34H42Cl2N8O.C29H31ClFN7O2.C28H29ClF3N7/c1-22(2)49-33-10-8-24(19-41-33)35(32-21-48(46-45-32)28-11-13-47(14-12-28)37(4,5)6)44-27-15-29-34(43-26-9-7-23(3)30(38)16-26)25(18-40)20-42-36(29)31(39)17-27;1-21-5-6-24(16-28(21)35)39-31-23(18-37)19-38-33-27(31)15-25(17-29(33)36)40-32(22-9-13-45-14-10-22)30-20-44(42-41-30)26-7-11-43(12-8-26)34(2,3)4;1-6-17-13-32-25-20(24(17)33-15-28(3,4)5)11-18(12-21(25)30)35-26(19-7-8-23(31)34-16(19)2)22-14-38(37-36-22)29(9-10-29)27(39)40;1-5-16-12-34-25-19(23(16)35-15-27(2,3)4)10-18(11-20(25)29)36-24(17-6-7-22(30)33-13-17)21-14-39(38-37-21)28(8-9-28)26(31)32/h7-10,15-17,19-22,28,35,44-46H,11-14H2,1-6H3,(H,42,43);5-6,15-17,19-20,22,26,32,40-42H,7-14H2,1-4H3,(H,38,39);1,7-8,11-14,26,35-37H,9-10,15H2,2-5H3,(H,32,33)(H,39,40);1,6-7,10-14,24,26,36-38H,8-9,15H2,2-4H3,(H,34,35)/t35-;32-;26-;24-/m0001/s1/i;;;24D
• InChIKey: BGAADBPDFWMVHR-LLDJLOBKSA-N
• XLogP: 26.42
• TPSA: 405.49 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2471.50
LogP ≤ 5	26.42
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

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]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid (CID 157337573) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(=O)O)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)C4CCOCC4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4ccc(OC(C)C)nc4)cc23)cc1Cl.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(C2(C(F)F)CC2)NN1)c1ccc(F)nc1.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid?

The InChIKey is BGAADBPDFWMVHR-LLDJLOBKSA-N. The full InChI is InChI=1S/C37H43Cl2N9O.C34H42Cl2N8O.C29H31ClFN7O2.C28H29ClF3N7/c1-22(2)49-33-10-8-24(19-41-33)35(32-21-48(46-45-32)28-11-13-47(14-12-28)37(4,5)6)44-27-15-29-34(43-26-9-7-23(3)30(38)16-26)25(18-40)20-42-36(29)31(39)17-27;1-21-5-6-24(16-28(21)35)39-31-23(18-37)19-38-33-27(31)15-25(17-29(33)36)40-32(22-9-13-45-14-10-22)30-20-44(42-41-30)26-7-11-43(12-8-26)34(2,3)4;1-6-17-13-32-25-20(24(17)33-15-28(3,4)5)11-18(12-21(25)30)35-26(19-7-8-23(31)34-16(19)2)22-14-38(37-36-22)29(9-10-29)27(39)40;1-5-16-12-34-25-19(23(16)35-15-27(2,3)4)10-18(11-20(25)29)36-24(17-6-7-22(30)33-13-17)21-14-39(38-37-21)28(8-9-28)26(31)32/h7-10,15-17,19-22,28,35,44-46H,11-14H2,1-6H3,(H,42,43);5-6,15-17,19-20,22,26,32,40-42H,7-14H2,1-4H3,(H,38,39);1,7-8,11-14,26,35-37H,9-10,15H2,2-5H3,(H,32,33)(H,39,40);1,6-7,10-14,24,26,36-38H,8-9,15H2,2-4H3,(H,34,35)/t35-;32-;26-;24-/m0001/s1/i;;;24D.

What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 2471.50 g/mol, XLogP of 26.42, 32 rotatable bonds, 17 hydrogen bond donors, and 34 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]-(oxan-4-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]-(6-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 157337573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).