ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate

C28H29F2N3O4 — CID 159352378

IUPACethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate
SMILESCCCC(=O)Cc1cc(Nc2ccc(F)cc2F)c(C(=O)Nc2ccc(CCC(=O)OCC)cc2)cn1
InChIInChI=1S/C28H29F2N3O4/c1-3-5-22(34)15-21-16-26(33-25-12-9-19(29)14-24(25)30)23(17-31-21)28(36)32-20-10-6-18(7-11-20)8-13-27(35)37-4-2/h6-7,9-12,14,16-17H,3-5,8,13,15H2,1-2H3,(H,31,33)(H,32,36)
InChIKeyPGHPQEKSQKXNLG-UHFFFAOYSA-N
MW509.55 g/mol
LogP5.76
Rot. Bonds12

About ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate

ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate (PubChem CID 159352378) has the molecular formula C28H29F2N3O4 and a molecular weight of 509.55 g/mol. Its IUPAC name is ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate
PubChem CID159352378
Molecular FormulaC28H29F2N3O4
Molecular Weight509.55 g/mol
Exact Mass509.21
IUPAC Nameethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate
SMILESCCCC(=O)Cc1cc(Nc2ccc(F)cc2F)c(C(=O)Nc2ccc(CCC(=O)OCC)cc2)cn1
InChIInChI=1S/C28H29F2N3O4/c1-3-5-22(34)15-21-16-26(33-25-12-9-19(29)14-24(25)30)23(17-31-21)28(36)32-20-10-6-18(7-11-20)8-13-27(35)37-4-2/h6-7,9-12,14,16-17H,3-5,8,13,15H2,1-2H3,(H,31,33)(H,32,36)
InChIKeyPGHPQEKSQKXNLG-UHFFFAOYSA-N
XLogP5.76
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-butylphenyl)-2,4-difluorobenzamide
CID 8961049
ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate
CID 46358297
N-(4-ethylphenyl)-4-hydrazinyl-6-methylpyridine-3-carboxamide
CID 81256559
6-(2,4-difluoroanilino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109357398
2-(2,4-difluoroanilino)-N-(4-ethylphenyl)pyridine-4-carboxamide
CID 109176898
5-(2,4-difluoroanilino)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109198992
N-(2,4-difluorophenyl)-5-(4-ethylanilino)pyrazine-2-carboxamide
CID 109291695
5-N-(2,4-difluorophenyl)-3-N-(4-ethoxyphenyl)pyridine-3,5-dicarboxamide
CID 109108941
N-[5-(2,4-difluoroanilino)-2-pyridinyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113036450
ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate
CID 86741856
5-(2,4-difluoroanilino)-N-(3,5-dimethylphenyl)pyridine-2-carboxamide
CID 109198177
ethyl 4-[4-[[5-(dimethylamino)-2-methylbenzoyl]amino]phenyl]butanoate
CID 67045210

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate (CID 159352378) is ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate is CCCC(=O)Cc1cc(Nc2ccc(F)cc2F)c(C(=O)Nc2ccc(CCC(=O)OCC)cc2)cn1.
What is the InChIKey of ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate?
The InChIKey is PGHPQEKSQKXNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O4/c1-3-5-22(34)15-21-16-26(33-25-12-9-19(29)14-24(25)30)23(17-31-21)28(36)32-20-10-6-18(7-11-20)8-13-27(35)37-4-2/h6-7,9-12,14,16-17H,3-5,8,13,15H2,1-2H3,(H,31,33)(H,32,36).
What are the key properties of ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate?
ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate has a molecular weight of 509.55 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate is sourced from PubChem (CID 159352378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).