(E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C17H18FN3O2S — CID 124892434

IUPAC(E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCc1ncnc(O[C@@H]2CCN(C(=O)/C=C/c3cccs3)C2)c1F
InChIInChI=1S/C17H18FN3O2S/c1-2-14-16(18)17(20-11-19-14)23-12-7-8-21(10-12)15(22)6-5-13-4-3-9-24-13/h3-6,9,11-12H,2,7-8,10H2,1H3/b6-5+/t12-/m1/s1
InChIKeyQZAFRFDPYKZQMR-BTDICHCPSA-N
MW347.42 g/mol
LogP2.93
Rot. Bonds5

About (E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 124892434) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID124892434
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name(E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCc1ncnc(O[C@@H]2CCN(C(=O)/C=C/c3cccs3)C2)c1F
InChIInChI=1S/C17H18FN3O2S/c1-2-14-16(18)17(20-11-19-14)23-12-7-8-21(10-12)15(22)6-5-13-4-3-9-24-13/h3-6,9,11-12H,2,7-8,10H2,1H3/b6-5+/t12-/m1/s1
InChIKeyQZAFRFDPYKZQMR-BTDICHCPSA-N
XLogP2.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one
CID 124891907
ethyl (3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 124891806
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-methoxyethanone
CID 91815903
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 121017693
1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 129355507
1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone
CID 129354811
1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 129355599
N-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 124727920
1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 171136713
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 124891846
2-cyclopentylsulfanyl-1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 119100438
2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 124761297

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 124892434) is (E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is CCc1ncnc(O[C@@H]2CCN(C(=O)/C=C/c3cccs3)C2)c1F.
What is the InChIKey of (E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is QZAFRFDPYKZQMR-BTDICHCPSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-2-14-16(18)17(20-11-19-14)23-12-7-8-21(10-12)15(22)6-5-13-4-3-9-24-13/h3-6,9,11-12H,2,7-8,10H2,1H3/b6-5+/t12-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 347.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 124892434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).