(5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

C18H18F2N4O2 — CID 169023958

IUPAC(5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)C(F)(F)c1ncccn1)C2
InChIInChI=1S/C18H18F2N4O2/c1-16(2)10-17(8-12(9-21)13(16)25)4-7-24(11-17)15(26)18(19,20)14-22-5-3-6-23-14/h3,5-6,8H,4,7,10-11H2,1-2H3/t17-/m0/s1
InChIKeySQKLTRSNZNTWOT-KRWDZBQOSA-N
MW360.36 g/mol
LogP2.24
Rot. Bonds2

About (5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

(5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (PubChem CID 169023958) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is (5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

Molecular Properties

Compound Name(5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
PubChem CID169023958
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name(5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)C(F)(F)c1ncccn1)C2
InChIInChI=1S/C18H18F2N4O2/c1-16(2)10-17(8-12(9-21)13(16)25)4-7-24(11-17)15(26)18(19,20)14-22-5-3-6-23-14/h3,5-6,8H,4,7,10-11H2,1-2H3/t17-/m0/s1
InChIKeySQKLTRSNZNTWOT-KRWDZBQOSA-N
XLogP2.24
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The IUPAC name of (5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (CID 169023958) is (5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.
What is the SMILES notation for (5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The canonical SMILES for (5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is CC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)C(F)(F)c1ncccn1)C2.
What is the InChIKey of (5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The InChIKey is SQKLTRSNZNTWOT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c1-16(2)10-17(8-12(9-21)13(16)25)4-7-24(11-17)15(26)18(19,20)14-22-5-3-6-23-14/h3,5-6,8H,4,7,10-11H2,1-2H3/t17-/m0/s1.
What are the key properties of (5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
(5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile has a molecular weight of 360.36 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is sourced from PubChem (CID 169023958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).