3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate

C93H111F3N32O10 — CID 159806418

About 3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate

3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate (PubChem CID 159806418) has the molecular formula C93H111F3N32O10 and a molecular weight of 1894.12 g/mol. Its IUPAC name is 3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: 3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate
• PubChem CID: 159806418
• Molecular Formula: C93H111F3N32O10
• Molecular Weight: 1894.12 g/mol
• Exact Mass: 1892.91
• IUPAC Name: 3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate
• SMILES: CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)C(F)(F)F)cc4)n3)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)N(C)C)cc4)n3)ccn2)C[C@@H]1C.CCOC(=O)c1ccc(Nc2ncn(-c3ccnc(N4CCCN(C(C)=O)CC4)c3)n2)cc1.COC(=O)Nc1ccc(Nc2ncn(-c3ccnc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)c3)n2)cc1
• InChI: InChI=1S/C24H31N9O2.C23H25F3N8O2.C23H28N8O3.C23H27N7O3/c1-16-13-31(14-17(2)33(16)18(3)34)22-12-21(10-11-25-22)32-15-26-23(29-32)27-19-6-8-20(9-7-19)28-24(35)30(4)5;1-14-11-32(12-15(2)34(14)16(3)35)20-10-19(8-9-27-20)33-13-28-22(31-33)30-18-6-4-17(5-7-18)29-21(36)23(24,25)26;1-15-12-29(13-16(2)31(15)17(3)32)21-11-20(9-10-24-21)30-14-25-22(28-30)26-18-5-7-19(8-6-18)27-23(33)34-4;1-3-33-22(32)18-5-7-19(8-6-18)26-23-25-16-30(27-23)20-9-10-24-21(15-20)29-12-4-11-28(13-14-29)17(2)31/h6-12,15-17H,13-14H2,1-5H3,(H,27,29)(H,28,35);4-10,13-15H,11-12H2,1-3H3,(H,29,36)(H,30,31);5-11,14-16H,12-13H2,1-4H3,(H,26,28)(H,27,33);5-10,15-16H,3-4,11-14H2,1-2H3,(H,26,27)/t16-,17+;14-,15+;15-,16+
• InChIKey: NKLMGHNVMQWTKE-JXWGSIRWSA-N
• XLogP: 11.97
• TPSA: 442.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1894.12
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The IUPAC name of 3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate (CID 159806418) is 3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

What is the SMILES notation for 3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The canonical SMILES for 3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate is CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)C(F)(F)F)cc4)n3)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)N(C)C)cc4)n3)ccn2)C[C@@H]1C.CCOC(=O)c1ccc(Nc2ncn(-c3ccnc(N4CCCN(C(C)=O)CC4)c3)n2)cc1.COC(=O)Nc1ccc(Nc2ncn(-c3ccnc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)c3)n2)cc1.

What is the InChIKey of 3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The InChIKey is NKLMGHNVMQWTKE-JXWGSIRWSA-N. The full InChI is InChI=1S/C24H31N9O2.C23H25F3N8O2.C23H28N8O3.C23H27N7O3/c1-16-13-31(14-17(2)33(16)18(3)34)22-12-21(10-11-25-22)32-15-26-23(29-32)27-19-6-8-20(9-7-19)28-24(35)30(4)5;1-14-11-32(12-15(2)34(14)16(3)35)20-10-19(8-9-27-20)33-13-28-22(31-33)30-18-6-4-17(5-7-18)29-21(36)23(24,25)26;1-15-12-29(13-16(2)31(15)17(3)32)21-11-20(9-10-24-21)30-14-25-22(28-30)26-18-5-7-19(8-6-18)27-23(33)34-4;1-3-33-22(32)18-5-7-19(8-6-18)26-23-25-16-30(27-23)20-9-10-24-21(15-20)29-12-4-11-28(13-14-29)17(2)31/h6-12,15-17H,13-14H2,1-5H3,(H,27,29)(H,28,35);4-10,13-15H,11-12H2,1-3H3,(H,29,36)(H,30,31);5-11,14-16H,12-13H2,1-4H3,(H,26,28)(H,27,33);5-10,15-16H,3-4,11-14H2,1-2H3,(H,26,27)/t16-,17+;14-,15+;15-,16+;.

What are the key properties of 3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate has a molecular weight of 1894.12 g/mol, XLogP of 11.97, 21 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-1,1-dimethylurea;N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide;ethyl 4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate;methyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate is sourced from PubChem (CID 159806418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).