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

C25H20ClF3N6O3 — CID 134422929

IUPACN-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Cn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(Cl)cc2n1)NCCNC(=O)c1ccccc1
InChIInChI=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)
InChIKeyOHGWEINSEQJWII-UHFFFAOYSA-N
MW544.92 g/mol
LogP3.90
Rot. Bonds8

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 NameN-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID134422929
Molecular FormulaC25H20ClF3N6O3
Molecular Weight544.92 g/mol
Exact Mass544.12
IUPAC NameN-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]-6-chloroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Cn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(Cl)cc2n1)NCCNC(=O)c1ccccc1
InChIInChI=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)
InChIKeyOHGWEINSEQJWII-UHFFFAOYSA-N
XLogP3.90
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.92
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).