formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C22H23F3N6O6S — CID 159944234

About formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 159944234) has the molecular formula C22H23F3N6O6S and a molecular weight of 556.52 g/mol. Its IUPAC name is formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 159944234
• Molecular Formula: C22H23F3N6O6S
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.14
• IUPAC Name: formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CS(=O)(=O)N1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1.O=CO
• InChI: InChI=1S/C21H21F3N6O4S.CH2O2/c1-35(33,34)30-9-7-28(8-10-30)19(31)13-29-12-14-11-15(5-6-16(14)27-29)25-20(32)17-3-2-4-18(26-17)21(22,23)24;2-1-3/h2-6,11-12H,7-10,13H2,1H3,(H,25,32);1H,(H,2,3)
• InChIKey: OBHAUOXNFMIIOC-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 154.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 159944234) is formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CS(=O)(=O)N1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1.O=CO.

What is the InChIKey of formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is OBHAUOXNFMIIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O4S.CH2O2/c1-35(33,34)30-9-7-28(8-10-30)19(31)13-29-12-14-11-15(5-6-16(14)27-29)25-20(32)17-3-2-4-18(26-17)21(22,23)24;2-1-3/h2-6,11-12H,7-10,13H2,1H3,(H,25,32);1H,(H,2,3).

What are the key properties of formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 556.52 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 159944234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).