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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Related Compounds

ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 23740922
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate
CID 23909438
ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23794437
ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23904099
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23819346
ethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate
CID 23878867
3-(4-fluorobenzoyl)-2-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 42745368
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
(2S)-N-[[4-(4-fluorophenoxy)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 24517851
(2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23819818
3-(2-chlorobenzoyl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-yl-1,3-thiazolidine-4-carboxamide
CID 42744185

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).