[5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride

C14H19FN4O3S — CID 168674912

IUPAC[5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1C1CCCN(c2ncccn2)C1
InChIInChI=1S/C14H19FN4O3S/c15-23(21,22)10-11-7-13(20)19(8-11)12-3-1-6-18(9-12)14-16-4-2-5-17-14/h2,4-5,11-12H,1,3,6-10H2
InChIKeyDGIAGSMXBNQEPS-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.59
Rot. Bonds4

About [5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride

[5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674912) has the molecular formula C14H19FN4O3S and a molecular weight of 342.40 g/mol. Its IUPAC name is [5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674912
Molecular FormulaC14H19FN4O3S
Molecular Weight342.40 g/mol
Exact Mass342.12
IUPAC Name[5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1C1CCCN(c2ncccn2)C1
InChIInChI=1S/C14H19FN4O3S/c15-23(21,22)10-11-7-13(20)19(8-11)12-3-1-6-18(9-12)14-16-4-2-5-17-14/h2,4-5,11-12H,1,3,6-10H2
InChIKeyDGIAGSMXBNQEPS-UHFFFAOYSA-N
XLogP0.59
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674912) is [5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1C1CCCN(c2ncccn2)C1.
What is the InChIKey of [5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is DGIAGSMXBNQEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O3S/c15-23(21,22)10-11-7-13(20)19(8-11)12-3-1-6-18(9-12)14-16-4-2-5-17-14/h2,4-5,11-12H,1,3,6-10H2.
What are the key properties of [5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 342.40 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).