5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione

C16H16F2N6O2 — CID 171368583

IUPAC5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3CC(F)(F)C4(CC4)C3)n3nccc3n2)C(=O)N1
InChIInChI=1S/C16H16F2N6O2/c17-16(18)8-23(7-15(16)2-3-15)12-5-10(21-11-1-4-20-24(11)12)9-6-19-14(26)22-13(9)25/h1,4-5,9H,2-3,6-8H2,(H2,19,22,25,26)
InChIKeyKNSUYPSODDDUEX-UHFFFAOYSA-N
MW362.34 g/mol
LogP0.89
Rot. Bonds2

About 5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione

5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368583) has the molecular formula C16H16F2N6O2 and a molecular weight of 362.34 g/mol. Its IUPAC name is 5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione
PubChem CID171368583
Molecular FormulaC16H16F2N6O2
Molecular Weight362.34 g/mol
Exact Mass362.13
IUPAC Name5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3CC(F)(F)C4(CC4)C3)n3nccc3n2)C(=O)N1
InChIInChI=1S/C16H16F2N6O2/c17-16(18)8-23(7-15(16)2-3-15)12-5-10(21-11-1-4-20-24(11)12)9-6-19-14(26)22-13(9)25/h1,4-5,9H,2-3,6-8H2,(H2,19,22,25,26)
InChIKeyKNSUYPSODDDUEX-UHFFFAOYSA-N
XLogP0.89
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione (CID 171368583) is 5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc(N3CC(F)(F)C4(CC4)C3)n3nccc3n2)C(=O)N1.
What is the InChIKey of 5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione?
The InChIKey is KNSUYPSODDDUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6O2/c17-16(18)8-23(7-15(16)2-3-15)12-5-10(21-11-1-4-20-24(11)12)9-6-19-14(26)22-13(9)25/h1,4-5,9H,2-3,6-8H2,(H2,19,22,25,26).
What are the key properties of 5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione?
5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 362.34 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).