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

C21H26FN3O4S — CID 124892590

IUPAC1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCCc1ncnc(O[C@@H]2CCN(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/t16-/m1/s1
InChIKeyTZUAUDRVYIXJLL-MRXNPFEDSA-N
MW435.52 g/mol
LogP2.58
Rot. Bonds7

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

1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 124892590) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
PubChem CID124892590
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCCc1ncnc(O[C@@H]2CCN(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/t16-/m1/s1
InChIKeyTZUAUDRVYIXJLL-MRXNPFEDSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 124892590) is 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is CCc1ncnc(O[C@@H]2CCN(C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)C2)c1F.
What is the InChIKey of 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The InChIKey is TZUAUDRVYIXJLL-MRXNPFEDSA-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/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
1-[(3R)-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-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 124892590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).