(5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

C18H20F2N4O2 — CID 169024025

IUPAC(5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCn1cc(C(=O)N2CC[C@]3(C=C(C#N)C(=O)C(C)(C)C3)C2)c(C(F)F)n1
InChIInChI=1S/C18H20F2N4O2/c1-17(2)9-18(6-11(7-21)14(17)25)4-5-24(10-18)16(26)12-8-23(3)22-13(12)15(19)20/h6,8,15H,4-5,9-10H2,1-3H3/t18-/m1/s1
InChIKeyAHCZHJLGXITNCN-GOSISDBHSA-N
MW362.38 g/mol
LogP2.64
Rot. Bonds2

About (5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

(5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (PubChem CID 169024025) has the molecular formula C18H20F2N4O2 and a molecular weight of 362.38 g/mol. Its IUPAC name is (5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

Molecular Properties

Compound Name(5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
PubChem CID169024025
Molecular FormulaC18H20F2N4O2
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Name(5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCn1cc(C(=O)N2CC[C@]3(C=C(C#N)C(=O)C(C)(C)C3)C2)c(C(F)F)n1
InChIInChI=1S/C18H20F2N4O2/c1-17(2)9-18(6-11(7-21)14(17)25)4-5-24(10-18)16(26)12-8-23(3)22-13(12)15(19)20/h6,8,15H,4-5,9-10H2,1-3H3/t18-/m1/s1
InChIKeyAHCZHJLGXITNCN-GOSISDBHSA-N
XLogP2.64
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-2-[1-(difluoromethyl)pyrazole-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024193
(5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024011
2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162441970
(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024174
2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162442130
(5S)-9,9-dimethyl-8-oxo-2-[2-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023931
(5S)-2-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023938
(5S)-2-(3-cyano-4-fluorobenzoyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024197
(5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024117
(5R)-9,9-dimethyl-8-oxo-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024082
(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
(5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023966

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The IUPAC name of (5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (CID 169024025) is (5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.
What is the SMILES notation for (5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The canonical SMILES for (5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is Cn1cc(C(=O)N2CC[C@]3(C=C(C#N)C(=O)C(C)(C)C3)C2)c(C(F)F)n1.
What is the InChIKey of (5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The InChIKey is AHCZHJLGXITNCN-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20F2N4O2/c1-17(2)9-18(6-11(7-21)14(17)25)4-5-24(10-18)16(26)12-8-23(3)22-13(12)15(19)20/h6,8,15H,4-5,9-10H2,1-3H3/t18-/m1/s1.
What are the key properties of (5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
(5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile has a molecular weight of 362.38 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is sourced from PubChem (CID 169024025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).