4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

C19H19F2N3O3 — CID 169024121

IUPAC4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)C(F)(F)c1ccccn1)CCO2
InChIInChI=1S/C19H19F2N3O3/c1-17(2)11-18(9-13(10-22)15(17)25)12-24(7-8-27-18)16(26)19(20,21)14-5-3-4-6-23-14/h3-6,9H,7-8,11-12H2,1-2H3
InChIKeyFWJJLWXQIQQLCN-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.22
Rot. Bonds2

About 4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (PubChem CID 169024121) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
PubChem CID169024121
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)C(F)(F)c1ccccn1)CCO2
InChIInChI=1S/C19H19F2N3O3/c1-17(2)11-18(9-13(10-22)15(17)25)12-24(7-8-27-18)16(26)19(20,21)14-5-3-4-6-23-14/h3-6,9H,7-8,11-12H2,1-2H3
InChIKeyFWJJLWXQIQQLCN-UHFFFAOYSA-N
XLogP2.22
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The IUPAC name of 4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (CID 169024121) is 4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.
What is the SMILES notation for 4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The canonical SMILES for 4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)C(F)(F)c1ccccn1)CCO2.
What is the InChIKey of 4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The InChIKey is FWJJLWXQIQQLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c1-17(2)11-18(9-13(10-22)15(17)25)12-24(7-8-27-18)16(26)19(20,21)14-5-3-4-6-23-14/h3-6,9H,7-8,11-12H2,1-2H3.
What are the key properties of 4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile has a molecular weight of 375.38 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-2-pyridin-2-ylacetyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is sourced from PubChem (CID 169024121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).