ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate

C31H30FN3O5 — CID 25000227

IUPACethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc(CC)c(C(N)=O)c1-c1ccc(C(=O)NCc2ccco2)cc1
InChIInChI=1S/C31H30FN3O5/c1-3-24-27(29(33)36)26(20-10-12-21(13-11-20)30(37)34-18-23-6-5-17-40-23)28(31(38)39-4-2)25(35-24)16-9-19-7-14-22(32)15-8-19/h5-8,10-15,17H,3-4,9,16,18H2,1-2H3,(H2,33,36)(H,34,37)
InChIKeyPJIWKDMSLCIBBA-UHFFFAOYSA-N
MW543.60 g/mol
LogP5.03
Rot. Bonds11

About ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate

ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate (PubChem CID 25000227) has the molecular formula C31H30FN3O5 and a molecular weight of 543.60 g/mol. Its IUPAC name is ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
PubChem CID25000227
Molecular FormulaC31H30FN3O5
Molecular Weight543.60 g/mol
Exact Mass543.22
IUPAC Nameethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc(CC)c(C(N)=O)c1-c1ccc(C(=O)NCc2ccco2)cc1
InChIInChI=1S/C31H30FN3O5/c1-3-24-27(29(33)36)26(20-10-12-21(13-11-20)30(37)34-18-23-6-5-17-40-23)28(31(38)39-4-2)25(35-24)16-9-19-7-14-22(32)15-8-19/h5-8,10-15,17H,3-4,9,16,18H2,1-2H3,(H2,33,36)(H,34,37)
InChIKeyPJIWKDMSLCIBBA-UHFFFAOYSA-N
XLogP5.03
TPSA124.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]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 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate (CID 25000227) is ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate is CCOC(=O)c1c(CCc2ccc(F)cc2)nc(CC)c(C(N)=O)c1-c1ccc(C(=O)NCc2ccco2)cc1.
What is the InChIKey of ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
The InChIKey is PJIWKDMSLCIBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O5/c1-3-24-27(29(33)36)26(20-10-12-21(13-11-20)30(37)34-18-23-6-5-17-40-23)28(31(38)39-4-2)25(35-24)16-9-19-7-14-22(32)15-8-19/h5-8,10-15,17H,3-4,9,16,18H2,1-2H3,(H2,33,36)(H,34,37).
What are the key properties of ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate has a molecular weight of 543.60 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 25000227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).