2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane

C16H17F2N3S — CID 166316518

IUPAC2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane
SMILESFC1(F)CC12CCN(Cc1cnc(-c3cccs3)nc1)CC2
InChIInChI=1S/C16H17F2N3S/c17-16(18)11-15(16)3-5-21(6-4-15)10-12-8-19-14(20-9-12)13-2-1-7-22-13/h1-2,7-9H,3-6,10-11H2
InChIKeyDCVUNHKURDAEDF-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.83
Rot. Bonds3

About 2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane

2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane (PubChem CID 166316518) has the molecular formula C16H17F2N3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane
PubChem CID166316518
Molecular FormulaC16H17F2N3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane
SMILESFC1(F)CC12CCN(Cc1cnc(-c3cccs3)nc1)CC2
InChIInChI=1S/C16H17F2N3S/c17-16(18)11-15(16)3-5-21(6-4-15)10-12-8-19-14(20-9-12)13-2-1-7-22-13/h1-2,7-9H,3-6,10-11H2
InChIKeyDCVUNHKURDAEDF-UHFFFAOYSA-N
XLogP3.83
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane?
The IUPAC name of 2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane (CID 166316518) is 2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane.
What is the SMILES notation for 2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane?
The canonical SMILES for 2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane is FC1(F)CC12CCN(Cc1cnc(-c3cccs3)nc1)CC2.
What is the InChIKey of 2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane?
The InChIKey is DCVUNHKURDAEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3S/c17-16(18)11-15(16)3-5-21(6-4-15)10-12-8-19-14(20-9-12)13-2-1-7-22-13/h1-2,7-9H,3-6,10-11H2.
What are the key properties of 2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane?
2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane has a molecular weight of 321.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane is sourced from PubChem (CID 166316518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).