2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide

C23H22FN3OS — CID 56554792

IUPAC2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(CSc2ccccn2)c1)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C23H22FN3OS/c24-19-11-9-18(10-12-19)21-7-4-14-27(21)23(28)26-20-6-3-5-17(15-20)16-29-22-8-1-2-13-25-22/h1-3,5-6,8-13,15,21H,4,7,14,16H2,(H,26,28)
InChIKeyDGURGQFECIJDOX-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.88
Rot. Bonds5

About 2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide

2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 56554792) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID56554792
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC Name2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(CSc2ccccn2)c1)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C23H22FN3OS/c24-19-11-9-18(10-12-19)21-7-4-14-27(21)23(28)26-20-6-3-5-17(15-20)16-29-22-8-1-2-13-25-22/h1-3,5-6,8-13,15,21H,4,7,14,16H2,(H,26,28)
InChIKeyDGURGQFECIJDOX-UHFFFAOYSA-N
XLogP5.88
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide 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

1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 56554703
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554634
2-(2-fluorophenyl)sulfanyl-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 52803481
(3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078667
N-(3-chlorophenyl)-2-pyridin-2-ylpyrrolidine-1-carboxamide
CID 110874701
1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554669
2-(3-fluorophenyl)-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 50747082
2-chloro-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
CID 47002665
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 136576931
4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide
CID 56554633
methyl N-[3-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]phenyl]carbamate
CID 87035285
(2R)-N-(2-ethoxyphenyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856655

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide (CID 56554792) is 2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1cccc(CSc2ccccn2)c1)N1CCCC1c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is DGURGQFECIJDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS/c24-19-11-9-18(10-12-19)21-7-4-14-27(21)23(28)26-20-6-3-5-17(15-20)16-29-22-8-1-2-13-25-22/h1-3,5-6,8-13,15,21H,4,7,14,16H2,(H,26,28).
What are the key properties of 2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide?
2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 56554792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).