ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate

C25H24FN3O4S — CID 23739606

IUPACethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)c2cccnc2)C1c1cccs1
InChIInChI=1S/C25H24FN3O4S/c1-2-33-25(32)19-13-20(23(30)28-14-16-7-9-18(26)10-8-16)29(22(19)21-6-4-12-34-21)24(31)17-5-3-11-27-15-17/h3-12,15,19-20,22H,2,13-14H2,1H3,(H,28,30)
InChIKeyAFPIAAIVTRNCPP-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.73
Rot. Bonds7

About ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate

ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate (PubChem CID 23739606) has the molecular formula C25H24FN3O4S and a molecular weight of 481.55 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate
PubChem CID23739606
Molecular FormulaC25H24FN3O4S
Molecular Weight481.55 g/mol
Exact Mass481.15
IUPAC Nameethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)c2cccnc2)C1c1cccs1
InChIInChI=1S/C25H24FN3O4S/c1-2-33-25(32)19-13-20(23(30)28-14-16-7-9-18(26)10-8-16)29(22(19)21-6-4-12-34-21)24(31)17-5-3-11-27-15-17/h3-12,15,19-20,22H,2,13-14H2,1H3,(H,28,30)
InChIKeyAFPIAAIVTRNCPP-UHFFFAOYSA-N
XLogP3.73
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate (CID 23739606) is ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate is CCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)c2cccnc2)C1c1cccs1.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The InChIKey is AFPIAAIVTRNCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4S/c1-2-33-25(32)19-13-20(23(30)28-14-16-7-9-18(26)10-8-16)29(22(19)21-6-4-12-34-21)24(31)17-5-3-11-27-15-17/h3-12,15,19-20,22H,2,13-14H2,1H3,(H,28,30).
What are the key properties of ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate?
ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 23739606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).