N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C25H20ClF3N6O3 — CID 134422929

About N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 134422929) has the molecular formula C25H20ClF3N6O3 and a molecular weight of 544.92 g/mol. Its IUPAC name is N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 134422929
• Molecular Formula: C25H20ClF3N6O3
• Molecular Weight: 544.92 g/mol
• Exact Mass: 544.12
• IUPAC Name: N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: O=C(Cn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(Cl)cc2n1)NCCNC(=O)c1ccccc1
• InChI: InChI=1S/C25H20ClF3N6O3/c26-17-12-19-16(11-20(17)33-24(38)18-7-4-8-21(32-18)25(27,28)29)13-35(34-19)14-22(36)30-9-10-31-23(37)15-5-2-1-3-6-15/h1-8,11-13H,9-10,14H2,(H,30,36)(H,31,37)(H,33,38)
• InChIKey: OHGWEINSEQJWII-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 118.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.92
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 134422929) is N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(Cn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(Cl)cc2n1)NCCNC(=O)c1ccccc1.

What is the InChIKey of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is OHGWEINSEQJWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N6O3/c26-17-12-19-16(11-20(17)33-24(38)18-7-4-8-21(32-18)25(27,28)29)13-35(34-19)14-22(36)30-9-10-31-23(37)15-5-2-1-3-6-15/h1-8,11-13H,9-10,14H2,(H,30,36)(H,31,37)(H,33,38).

What are the key properties of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 544.92 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 134422929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).