(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one

C17H17F2NO2S — CID 8771250

IUPAC(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2ccc(F)cc2F)c1C
InChIInChI=1S/C17H17F2NO2S/c1-8-15(10(3)21)9(2)20-16(8)17(22)11(4)23-14-6-5-12(18)7-13(14)19/h5-7,11,20H,1-4H3/t11-/m1/s1
InChIKeyZLATZIPXSQYHEA-LLVKDONJSA-N
MW337.39 g/mol
LogP4.48
Rot. Bonds5

About (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one (PubChem CID 8771250) has the molecular formula C17H17F2NO2S and a molecular weight of 337.39 g/mol. Its IUPAC name is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one
PubChem CID8771250
Molecular FormulaC17H17F2NO2S
Molecular Weight337.39 g/mol
Exact Mass337.09
IUPAC Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2ccc(F)cc2F)c1C
InChIInChI=1S/C17H17F2NO2S/c1-8-15(10(3)21)9(2)20-16(8)17(22)11(4)23-14-6-5-12(18)7-13(14)19/h5-7,11,20H,1-4H3/t11-/m1/s1
InChIKeyZLATZIPXSQYHEA-LLVKDONJSA-N
XLogP4.48
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one
CID 8771251
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one
CID 8689164
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8751420
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17394543
(2S)-2-(2,4-difluorophenyl)sulfanylpropanamide
CID 9046479
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8650627
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one
CID 46695728
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 40705654
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one
CID 8647633
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17395003
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 40702256
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 17394045

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one (CID 8771250) is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2ccc(F)cc2F)c1C.
What is the InChIKey of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one?
The InChIKey is ZLATZIPXSQYHEA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17F2NO2S/c1-8-15(10(3)21)9(2)20-16(8)17(22)11(4)23-14-6-5-12(18)7-13(14)19/h5-7,11,20H,1-4H3/t11-/m1/s1.
What are the key properties of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one?
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one has a molecular weight of 337.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 8771250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).