(E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one

C18H17FN2O — CID 42923748

IUPAC(E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCCC1c1cccnc1
InChIInChI=1S/C18H17FN2O/c19-16-8-5-14(6-9-16)7-10-18(22)21-12-2-4-17(21)15-3-1-11-20-13-15/h1,3,5-11,13,17H,2,4,12H2/b10-7+
InChIKeySDPPUWGQCHNFSA-JXMROGBWSA-N
MW296.35 g/mol
LogP3.60
Rot. Bonds3

About (E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 42923748) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID42923748
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name(E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCCC1c1cccnc1
InChIInChI=1S/C18H17FN2O/c19-16-8-5-14(6-9-16)7-10-18(22)21-12-2-4-17(21)15-3-1-11-20-13-15/h1,3,5-11,13,17H,2,4,12H2/b10-7+
InChIKeySDPPUWGQCHNFSA-JXMROGBWSA-N
XLogP3.60
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one
CID 721304
(E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid
CID 43578410
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 42921863
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 46647186
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
(E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 125005357
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
(3-methylpyrrolidin-2-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 102777436
(2-pyridin-3-ylpyrrolidin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 136529691
3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile
CID 129491996
3-oxo-3-(2-pyridin-3-ylpyrrolidin-1-yl)propanenitrile
CID 121204678
2-(4-chlorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone
CID 110871568

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one (CID 42923748) is (E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCCC1c1cccnc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is SDPPUWGQCHNFSA-JXMROGBWSA-N. The full InChI is InChI=1S/C18H17FN2O/c19-16-8-5-14(6-9-16)7-10-18(22)21-12-2-4-17(21)15-3-1-11-20-13-15/h1,3,5-11,13,17H,2,4,12H2/b10-7+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 296.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 42923748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).