8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

C121H121Cl4F6N33O4 — CID 159272235

About 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 159272235) has the molecular formula C121H121Cl4F6N33O4 and a molecular weight of 2357.33 g/mol. Its IUPAC name is 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 159272235
• Molecular Formula: C121H121Cl4F6N33O4
• Molecular Weight: 2357.33 g/mol
• Exact Mass: 2353.89
• IUPAC Name: 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(OC)nc3)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(c5nnc(C)o5)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C6COC6)CC5)NN4)c4cccnc4)cc23)ccc1F.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4cccnc4)cc23)ccc1F
• InChI: InChI=1S/C33H33ClFN9O.C31H33ClFN9O.C29H31ClF3N7O.C28H24ClFN8O/c1-20-11-23(4-5-29(20)35)39-31-22(14-36)16-38-33-27(31)12-24(13-28(33)34)40-32(21-3-2-8-37-15-21)30-17-44(42-41-30)25-6-9-43(10-7-25)26-18-45-19-26;1-7-19-14-34-27-22(26(19)35-16-30(4,5)6)12-20(13-23(27)32)37-28(21-8-9-25(33)36-17(21)2)24-15-42(41-39-24)31(10-11-31)29-40-38-18(3)43-29;1-6-17-13-35-26-20(24(17)36-16-27(2,3)4)11-19(12-21(26)30)37-25(18-7-8-23(41-5)34-14-18)22-15-40(39-38-22)28(9-10-28)29(31,32)33;1-16-7-19(4-5-24(16)30)34-26-18(10-31)12-33-28-22(26)8-20(9-23(28)29)35-27(17-3-2-6-32-11-17)25-13-38(37-36-25)21-14-39-15-21/h2-5,8,11-13,15-17,25-26,32,40-42H,6-7,9-10,18-19H2,1H3,(H,38,39);1,8-9,12-15,28,37,39,41H,10-11,16H2,2-6H3,(H,34,35);1,7-8,11-15,25,37-39H,9-10,16H2,2-5H3,(H,35,36);2-9,11-13,21,27,35-37H,14-15H2,1H3,(H,33,34)/t32-;28-;25-;27-/m0000/s1
• InChIKey: KXVYNPGHGIXTTC-KGLSTVNRSA-N
• XLogP: 22.61
• TPSA: 425.99 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 31
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2357.33
LogP ≤ 5	22.61
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	37

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-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 159272235) is 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(OC)nc3)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(c5nnc(C)o5)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C6COC6)CC5)NN4)c4cccnc4)cc23)ccc1F.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4cccnc4)cc23)ccc1F.

What is the InChIKey of 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The InChIKey is KXVYNPGHGIXTTC-KGLSTVNRSA-N. The full InChI is InChI=1S/C33H33ClFN9O.C31H33ClFN9O.C29H31ClF3N7O.C28H24ClFN8O/c1-20-11-23(4-5-29(20)35)39-31-22(14-36)16-38-33-27(31)12-24(13-28(33)34)40-32(21-3-2-8-37-15-21)30-17-44(42-41-30)25-6-9-43(10-7-25)26-18-45-19-26;1-7-19-14-34-27-22(26(19)35-16-30(4,5)6)12-20(13-23(27)32)37-28(21-8-9-25(33)36-17(21)2)24-15-42(41-39-24)31(10-11-31)29-40-38-18(3)43-29;1-6-17-13-35-26-20(24(17)36-16-27(2,3)4)11-19(12-21(26)30)37-25(18-7-8-23(41-5)34-14-18)22-15-40(39-38-22)28(9-10-28)29(31,32)33;1-16-7-19(4-5-24(16)30)34-26-18(10-31)12-33-28-22(26)8-20(9-23(28)29)35-27(17-3-2-6-32-11-17)25-13-38(37-36-25)21-14-39-15-21/h2-5,8,11-13,15-17,25-26,32,40-42H,6-7,9-10,18-19H2,1H3,(H,38,39);1,8-9,12-15,28,37,39,41H,10-11,16H2,2-6H3,(H,34,35);1,7-8,11-15,25,37-39H,9-10,16H2,2-5H3,(H,35,36);2-9,11-13,21,27,35-37H,14-15H2,1H3,(H,33,34)/t32-;28-;25-;27-/m0000/s1.

What are the key properties of 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 2357.33 g/mol, XLogP of 22.61, 31 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile;8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 159272235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).