5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile

C21H15F2N5O3 — CID 90721387

IUPAC5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(-n2c(O)c3n(c2=O)C2CC3N(C(=O)c3cc(F)cc(F)c3)C2)cnc1C#N
InChIInChI=1S/C21H15F2N5O3/c1-10-2-14(8-25-16(10)7-24)28-20(30)18-17-6-15(27(18)21(28)31)9-26(17)19(29)11-3-12(22)5-13(23)4-11/h2-5,8,15,17,30H,6,9H2,1H3
InChIKeyXZFWPTYRYPCUMU-UHFFFAOYSA-N
MW423.38 g/mol
LogP2.34
Rot. Bonds2

About 5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile

5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 90721387) has the molecular formula C21H15F2N5O3 and a molecular weight of 423.38 g/mol. Its IUPAC name is 5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile
PubChem CID90721387
Molecular FormulaC21H15F2N5O3
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC Name5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(-n2c(O)c3n(c2=O)C2CC3N(C(=O)c3cc(F)cc(F)c3)C2)cnc1C#N
InChIInChI=1S/C21H15F2N5O3/c1-10-2-14(8-25-16(10)7-24)28-20(30)18-17-6-15(27(18)21(28)31)9-26(17)19(29)11-3-12(22)5-13(23)4-11/h2-5,8,15,17,30H,6,9H2,1H3
InChIKeyXZFWPTYRYPCUMU-UHFFFAOYSA-N
XLogP2.34
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile with MolForge

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Related Compounds

(4-fluorophenyl) 4-(6-cyano-5-methyl-3-pyridinyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 90798833
5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile
CID 91556918
5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile
CID 91114313
4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91280289
4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91429347
4-[(1S,7S)-5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91091832
4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile
CID 90966875
methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate
CID 91104958
4-[(1S,7S)-8-(cyclopropanecarbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91254134
4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 90843224
2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91384074
4-[(1S,7S)-8-(3,3-dimethylbutanoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91180342

Frequently Asked Questions

What is the IUPAC name of 5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile (CID 90721387) is 5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(-n2c(O)c3n(c2=O)C2CC3N(C(=O)c3cc(F)cc(F)c3)C2)cnc1C#N.
What is the InChIKey of 5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is XZFWPTYRYPCUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O3/c1-10-2-14(8-25-16(10)7-24)28-20(30)18-17-6-15(27(18)21(28)31)9-26(17)19(29)11-3-12(22)5-13(23)4-11/h2-5,8,15,17,30H,6,9H2,1H3.
What are the key properties of 5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile?
5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 423.38 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 90721387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).