1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

C21H26FN3O4S — CID 121017707

IUPAC1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCCc1ncnc(OC2CCN(C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)C2)c1F
InChIInChI=1S/C21H26FN3O4S/c1-4-18-20(22)21(24-13-23-18)29-16-9-10-25(12-16)19(26)11-15-5-7-17(8-6-15)30(27,28)14(2)3/h5-8,13-14,16H,4,9-12H2,1-3H3
InChIKeyTZUAUDRVYIXJLL-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.58
Rot. Bonds7

About 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 121017707) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
PubChem CID121017707
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCCc1ncnc(OC2CCN(C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)C2)c1F
InChIInChI=1S/C21H26FN3O4S/c1-4-18-20(22)21(24-13-23-18)29-16-9-10-25(12-16)19(26)11-15-5-7-17(8-6-15)30(27,28)14(2)3/h5-8,13-14,16H,4,9-12H2,1-3H3
InChIKeyTZUAUDRVYIXJLL-UHFFFAOYSA-N
XLogP2.58
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 124892590
1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 129355507
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
N-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 124727920
ethyl (3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 124891806
1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone
CID 129354811
2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150397
2-cyclopentylsulfanyl-1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 119100438
[2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 119100478
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122268139
1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 129355599

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 121017707) is 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is CCc1ncnc(OC2CCN(C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)C2)c1F.
What is the InChIKey of 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The InChIKey is TZUAUDRVYIXJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4S/c1-4-18-20(22)21(24-13-23-18)29-16-9-10-25(12-16)19(26)11-15-5-7-17(8-6-15)30(27,28)14(2)3/h5-8,13-14,16H,4,9-12H2,1-3H3.
What are the key properties of 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone has a molecular weight of 435.52 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 121017707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).