2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide

C20H20FN3O2S — CID 58869968

IUPAC2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide
SMILESCC1=C(C)C(SCC(=O)Nc2ccccn2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H20FN3O2S/c1-13-14(2)20(27-12-18(25)23-17-5-3-4-10-22-17)24(19(13)26)11-15-6-8-16(21)9-7-15/h3-10,20H,11-12H2,1-2H3,(H,22,23,25)
InChIKeyLUXFHHJDGDTGST-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.60
Rot. Bonds6

About 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide

2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide (PubChem CID 58869968) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide
PubChem CID58869968
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide
SMILESCC1=C(C)C(SCC(=O)Nc2ccccn2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H20FN3O2S/c1-13-14(2)20(27-12-18(25)23-17-5-3-4-10-22-17)24(19(13)26)11-15-6-8-16(21)9-7-15/h3-10,20H,11-12H2,1-2H3,(H,22,23,25)
InChIKeyLUXFHHJDGDTGST-UHFFFAOYSA-N
XLogP3.60
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide (CID 58869968) is 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide is CC1=C(C)C(SCC(=O)Nc2ccccn2)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide?
The InChIKey is LUXFHHJDGDTGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-13-14(2)20(27-12-18(25)23-17-5-3-4-10-22-17)24(19(13)26)11-15-6-8-16(21)9-7-15/h3-10,20H,11-12H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide?
2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide has a molecular weight of 385.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 58869968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).