1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one

C13H15F4N3O2 — CID 121017727

IUPAC1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCc1ncnc(OC2CCN(C(=O)CC(F)(F)F)C2)c1F
InChIInChI=1S/C13H15F4N3O2/c1-2-9-11(14)12(19-7-18-9)22-8-3-4-20(6-8)10(21)5-13(15,16)17/h7-8H,2-6H2,1H3
InChIKeySZRDBLDUAPGIIK-UHFFFAOYSA-N
MW321.27 g/mol
LogP2.11
Rot. Bonds4

About 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 121017727) has the molecular formula C13H15F4N3O2 and a molecular weight of 321.27 g/mol. Its IUPAC name is 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID121017727
Molecular FormulaC13H15F4N3O2
Molecular Weight321.27 g/mol
Exact Mass321.11
IUPAC Name1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCc1ncnc(OC2CCN(C(=O)CC(F)(F)F)C2)c1F
InChIInChI=1S/C13H15F4N3O2/c1-2-9-11(14)12(19-7-18-9)22-8-3-4-20(6-8)10(21)5-13(15,16)17/h7-8H,2-6H2,1H3
InChIKeySZRDBLDUAPGIIK-UHFFFAOYSA-N
XLogP2.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 121017727) is 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is CCc1ncnc(OC2CCN(C(=O)CC(F)(F)F)C2)c1F.
What is the InChIKey of 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is SZRDBLDUAPGIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N3O2/c1-2-9-11(14)12(19-7-18-9)22-8-3-4-20(6-8)10(21)5-13(15,16)17/h7-8H,2-6H2,1H3.
What are the key properties of 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 321.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 121017727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).