ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate

C26H25F3N6O4 — CID 91181576

IUPACethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CC)c(-c2cnc(Nc3cc(C)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)c[nH]c1=O
InChIInChI=1S/C26H25F3N6O4/c1-5-17-18(12-30-23(36)21(17)24(37)39-6-2)19-13-31-25(32-15-9-14(3)10-16(11-15)38-4)33-22(19)35-8-7-20(34-35)26(27,28)29/h7-13H,5-6H2,1-4H3,(H,30,36)(H,31,32,33)
InChIKeyLJLJRLZLWHNYHH-UHFFFAOYSA-N
MW542.52 g/mol
LogP4.84
Rot. Bonds8

About ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate

ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 91181576) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate
PubChem CID91181576
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Nameethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CC)c(-c2cnc(Nc3cc(C)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)c[nH]c1=O
InChIInChI=1S/C26H25F3N6O4/c1-5-17-18(12-30-23(36)21(17)24(37)39-6-2)19-13-31-25(32-15-9-14(3)10-16(11-15)38-4)33-22(19)35-8-7-20(34-35)26(27,28)29/h7-13H,5-6H2,1-4H3,(H,30,36)(H,31,32,33)
InChIKeyLJLJRLZLWHNYHH-UHFFFAOYSA-N
XLogP4.84
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate (CID 91181576) is ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(CC)c(-c2cnc(Nc3cc(C)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)c[nH]c1=O.
What is the InChIKey of ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is LJLJRLZLWHNYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c1-5-17-18(12-30-23(36)21(17)24(37)39-6-2)19-13-31-25(32-15-9-14(3)10-16(11-15)38-4)33-22(19)35-8-7-20(34-35)26(27,28)29/h7-13H,5-6H2,1-4H3,(H,30,36)(H,31,32,33).
What are the key properties of ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate?
ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 542.52 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 91181576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).