1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine

C53H56F3N13O2S — CID 91080897

About 1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine

1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine (PubChem CID 91080897) has the molecular formula C53H56F3N13O2S and a molecular weight of 996.18 g/mol. Its IUPAC name is 1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine.

Molecular Properties

• Compound Name: 1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
• PubChem CID: 91080897
• Molecular Formula: C53H56F3N13O2S
• Molecular Weight: 996.18 g/mol
• Exact Mass: 995.44
• IUPAC Name: 1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
• SMILES: CN1CCN(c2cccc(N(c3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)N(c3cccc(N4CCC(N5CCN(C)CC5)CC4)c3)c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
• InChI: InChI=1S/C53H56F3N13O2S/c1-61-28-32-64(33-29-61)41-22-26-63(27-23-41)42-8-4-10-44(36-42)68(52-58-50-48(13-7-25-67(50)60-52)39-16-20-46(21-17-39)72(3,70)71)69(45-11-5-9-43(37-45)65-34-30-62(2)31-35-65)51-57-49-47(12-6-24-66(49)59-51)38-14-18-40(19-15-38)53(54,55)56/h4-21,24-25,36-37,41H,22-23,26-35H2,1-3H3
• InChIKey: GJPGDRQCYLBEKH-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 117.20 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.18
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?

The IUPAC name of 1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine (CID 91080897) is 1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine.

What is the SMILES notation for 1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?

The canonical SMILES for 1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine is CN1CCN(c2cccc(N(c3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)N(c3cccc(N4CCC(N5CCN(C)CC5)CC4)c3)c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1.

What is the InChIKey of 1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?

The InChIKey is GJPGDRQCYLBEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56F3N13O2S/c1-61-28-32-64(33-29-61)41-22-26-63(27-23-41)42-8-4-10-44(36-42)68(52-58-50-48(13-7-25-67(50)60-52)39-16-20-46(21-17-39)72(3,70)71)69(45-11-5-9-43(37-45)65-34-30-62(2)31-35-65)51-57-49-47(12-6-24-66(49)59-51)38-14-18-40(19-15-38)53(54,55)56/h4-21,24-25,36-37,41H,22-23,26-35H2,1-3H3.

What are the key properties of 1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?

1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine has a molecular weight of 996.18 g/mol, XLogP of 8.39, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine is sourced from PubChem (CID 91080897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).