[(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone

C21H24FN3O2S — CID 126462952

IUPAC[(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@@H](Sc2ccccn2)CN1Cc1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C21H24FN3O2S/c22-17-5-3-4-16(12-17)14-25-15-18(28-20-6-1-2-7-23-20)13-19(25)21(26)24-8-10-27-11-9-24/h1-7,12,18-19H,8-11,13-15H2/t18-,19+/m1/s1
InChIKeyUTURCPVDYHWQBW-MOPGFXCFSA-N
MW401.51 g/mol
LogP2.81
Rot. Bonds5

About [(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 126462952) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is [(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID126462952
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name[(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@@H](Sc2ccccn2)CN1Cc1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C21H24FN3O2S/c22-17-5-3-4-16(12-17)14-25-15-18(28-20-6-1-2-7-23-20)13-19(25)21(26)24-8-10-27-11-9-24/h1-7,12,18-19H,8-11,13-15H2/t18-,19+/m1/s1
InChIKeyUTURCPVDYHWQBW-MOPGFXCFSA-N
XLogP2.81
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone 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 [(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 126462952) is [(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone is O=C([C@@H]1C[C@@H](Sc2ccccn2)CN1Cc1cccc(F)c1)N1CCOCC1.
What is the InChIKey of [(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is UTURCPVDYHWQBW-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c22-17-5-3-4-16(12-17)14-25-15-18(28-20-6-1-2-7-23-20)13-19(25)21(26)24-8-10-27-11-9-24/h1-7,12,18-19H,8-11,13-15H2/t18-,19+/m1/s1.
What are the key properties of [(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 401.51 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 126462952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).