5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C21H17F3N4O — CID 126481545

IUPAC5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESC=C1N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCC2)N1c1ccc(C)cc1
InChIInChI=1S/C21H17F3N4O/c1-13-4-6-15(7-5-13)28-14(2)27(19(29)20(28)8-3-9-20)16-10-17(21(22,23)24)18(11-25)26-12-16/h4-7,10,12H,2-3,8-9H2,1H3
InChIKeyKUHYTFHCEVGEGN-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.53
Rot. Bonds2

About 5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 126481545) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID126481545
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESC=C1N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCC2)N1c1ccc(C)cc1
InChIInChI=1S/C21H17F3N4O/c1-13-4-6-15(7-5-13)28-14(2)27(19(29)20(28)8-3-9-20)16-10-17(21(22,23)24)18(11-25)26-12-16/h4-7,10,12H,2-3,8-9H2,1H3
InChIKeyKUHYTFHCEVGEGN-UHFFFAOYSA-N
XLogP4.53
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[6-methylidene-5-[4-(1-methyl-2-oxopiperidin-4-yl)oxyphenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 130319037
5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 88917668
5-[5-[6-[(5-methyl-5-azaspiro[3.5]nonan-8-yl)oxy]-3-pyridinyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 130319022
4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 139310295
5-[5-(4-cyano-3-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 88917675
5-[5-(4-fluoro-3-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 86683475
5-[8-oxo-6-sulfanylidene-5-(2,3,6-trifluorophenyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 88917701
4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate
CID 150823430
5-[5-[4-[(3R)-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 162606008
5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 130319003
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
CID 134374837
[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid
CID 130230186

Frequently Asked Questions

What is the IUPAC name of 5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 126481545) is 5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is C=C1N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCC2)N1c1ccc(C)cc1.
What is the InChIKey of 5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is KUHYTFHCEVGEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-13-4-6-15(7-5-13)28-14(2)27(19(29)20(28)8-3-9-20)16-10-17(21(22,23)24)18(11-25)26-12-16/h4-7,10,12H,2-3,8-9H2,1H3.
What are the key properties of 5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 398.39 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 126481545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).