ethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate

C20H17ClFN3O3 — CID 46102248

IUPACethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccnc(Cl)c2)c(-c2cccc(F)c2)cn1C
InChIInChI=1S/C20H17ClFN3O3/c1-3-28-20(27)18-17(24-19(26)13-7-8-23-16(21)10-13)15(11-25(18)2)12-5-4-6-14(22)9-12/h4-11H,3H2,1-2H3,(H,24,26)
InChIKeyZGZLUGDSOXTEPM-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.31
Rot. Bonds5

About ethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate

ethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate (PubChem CID 46102248) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is ethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate
PubChem CID46102248
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Nameethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccnc(Cl)c2)c(-c2cccc(F)c2)cn1C
InChIInChI=1S/C20H17ClFN3O3/c1-3-28-20(27)18-17(24-19(26)13-7-8-23-16(21)10-13)15(11-25(18)2)12-5-4-6-14(22)9-12/h4-11H,3H2,1-2H3,(H,24,26)
InChIKeyZGZLUGDSOXTEPM-UHFFFAOYSA-N
XLogP4.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-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 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate (CID 46102248) is ethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)c2ccnc(Cl)c2)c(-c2cccc(F)c2)cn1C.
What is the InChIKey of ethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is ZGZLUGDSOXTEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-3-28-20(27)18-17(24-19(26)13-7-8-23-16(21)10-13)15(11-25(18)2)12-5-4-6-14(22)9-12/h4-11H,3H2,1-2H3,(H,24,26).
What are the key properties of ethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate?
ethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 401.83 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloropyridine-4-carbonyl)amino]-4-(3-fluorophenyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 46102248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).