5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile

C16H13F3N2O2 — CID 155529372

IUPAC5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile
SMILESCOC1(c2ncc(F)cc2C(F)F)C=C(C#N)C(=O)C2(CC2)C1
InChIInChI=1S/C16H13F3N2O2/c1-23-16(12-11(14(18)19)4-10(17)7-21-12)5-9(6-20)13(22)15(8-16)2-3-15/h4-5,7,14H,2-3,8H2,1H3
InChIKeyPWIUJSZGHZNZSH-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.20
Rot. Bonds3

About 5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile

5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile (PubChem CID 155529372) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile
PubChem CID155529372
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile
SMILESCOC1(c2ncc(F)cc2C(F)F)C=C(C#N)C(=O)C2(CC2)C1
InChIInChI=1S/C16H13F3N2O2/c1-23-16(12-11(14(18)19)4-10(17)7-21-12)5-9(6-20)13(22)15(8-16)2-3-15/h4-5,7,14H,2-3,8H2,1H3
InChIKeyPWIUJSZGHZNZSH-UHFFFAOYSA-N
XLogP3.20
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile?
The IUPAC name of 5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile (CID 155529372) is 5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile.
What is the SMILES notation for 5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile?
The canonical SMILES for 5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile is COC1(c2ncc(F)cc2C(F)F)C=C(C#N)C(=O)C2(CC2)C1.
What is the InChIKey of 5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile?
The InChIKey is PWIUJSZGHZNZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-23-16(12-11(14(18)19)4-10(17)7-21-12)5-9(6-20)13(22)15(8-16)2-3-15/h4-5,7,14H,2-3,8H2,1H3.
What are the key properties of 5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile?
5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile has a molecular weight of 322.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-5-fluoro-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile is sourced from PubChem (CID 155529372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).