3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one

C13H17FN4O — CID 68868129

IUPAC3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one
SMILESO=C1N(C2CCNC2)CCCC1(F)c1ccncn1
InChIInChI=1S/C13H17FN4O/c14-13(11-3-6-16-9-17-11)4-1-7-18(12(13)19)10-2-5-15-8-10/h3,6,9-10,15H,1-2,4-5,7-8H2
InChIKeyHVQRGMXIOSDMDT-UHFFFAOYSA-N
MW264.30 g/mol
LogP0.63
Rot. Bonds2

About 3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one

3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one (PubChem CID 68868129) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one.

Molecular Properties

Compound Name3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one
PubChem CID68868129
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one
SMILESO=C1N(C2CCNC2)CCCC1(F)c1ccncn1
InChIInChI=1S/C13H17FN4O/c14-13(11-3-6-16-9-17-11)4-1-7-18(12(13)19)10-2-5-15-8-10/h3,6,9-10,15H,1-2,4-5,7-8H2
InChIKeyHVQRGMXIOSDMDT-UHFFFAOYSA-N
XLogP0.63
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one?
The IUPAC name of 3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one (CID 68868129) is 3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one.
What is the SMILES notation for 3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one?
The canonical SMILES for 3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one is O=C1N(C2CCNC2)CCCC1(F)c1ccncn1.
What is the InChIKey of 3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one?
The InChIKey is HVQRGMXIOSDMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c14-13(11-3-6-16-9-17-11)4-1-7-18(12(13)19)10-2-5-15-8-10/h3,6,9-10,15H,1-2,4-5,7-8H2.
What are the key properties of 3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one?
3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one has a molecular weight of 264.30 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-pyrimidin-4-yl-1-pyrrolidin-3-ylpiperidin-2-one is sourced from PubChem (CID 68868129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).