(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one

C19H22F2N2O2 — CID 8689164

IUPAC(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N[C@H](C)c2ccc(F)cc2F)c1C
InChIInChI=1S/C19H22F2N2O2/c1-9-17(13(5)24)11(3)23-18(9)19(25)12(4)22-10(2)15-7-6-14(20)8-16(15)21/h6-8,10,12,22-23H,1-5H3/t10-,12-/m1/s1
InChIKeyZOAFFUYBYWOFOW-ZYHUDNBSSA-N
MW348.39 g/mol
LogP4.03
Rot. Bonds6

About (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one (PubChem CID 8689164) has the molecular formula C19H22F2N2O2 and a molecular weight of 348.39 g/mol. Its IUPAC name is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one
PubChem CID8689164
Molecular FormulaC19H22F2N2O2
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N[C@H](C)c2ccc(F)cc2F)c1C
InChIInChI=1S/C19H22F2N2O2/c1-9-17(13(5)24)11(3)23-18(9)19(25)12(4)22-10(2)15-7-6-14(20)8-16(15)21/h6-8,10,12,22-23H,1-5H3/t10-,12-/m1/s1
InChIKeyZOAFFUYBYWOFOW-ZYHUDNBSSA-N
XLogP4.03
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propan-1-one
CID 8639901
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one
CID 18097377
(2R)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9369046
(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-(2,4-difluorophenyl)sulfanylpropan-1-one
CID 8771250
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one
CID 18097371
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17394543
1-(2,4-difluorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]ethanamine
CID 43680818
N-cyclopropyl-2-[1-(2,4-difluorophenyl)ethylamino]propanamide
CID 78754103
2-[1-(2,4-difluorophenyl)ethylamino]-N-propylpropanamide
CID 43226798
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8942208
(2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-1-(1H-indol-3-yl)propan-1-one
CID 8688138

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one?
The IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one (CID 8689164) is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one.
What is the SMILES notation for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one?
The canonical SMILES for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N[C@H](C)c2ccc(F)cc2F)c1C.
What is the InChIKey of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one?
The InChIKey is ZOAFFUYBYWOFOW-ZYHUDNBSSA-N. The full InChI is InChI=1S/C19H22F2N2O2/c1-9-17(13(5)24)11(3)23-18(9)19(25)12(4)22-10(2)15-7-6-14(20)8-16(15)21/h6-8,10,12,22-23H,1-5H3/t10-,12-/m1/s1.
What are the key properties of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one?
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one has a molecular weight of 348.39 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 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-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-1-one is sourced from PubChem (CID 8689164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).