3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide

C17H12FN5O2 — CID 146507974

IUPAC3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
SMILESC/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1cccc(C#N)c1F
InChIInChI=1S/C17H12FN5O2/c1-22-17(21)23-16(25)14-12(24)6-5-9(7-19)13(14)11-4-2-3-10(8-20)15(11)18/h2-6,24H,1H3,(H3,21,22,23,25)
InChIKeyJTSIJBUBEDQSKL-UHFFFAOYSA-N
MW337.31 g/mol
LogP1.62
Rot. Bonds2

About 3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide

3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide (PubChem CID 146507974) has the molecular formula C17H12FN5O2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide.

Molecular Properties

Compound Name3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
PubChem CID146507974
Molecular FormulaC17H12FN5O2
Molecular Weight337.31 g/mol
Exact Mass337.10
IUPAC Name3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
SMILESC/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1cccc(C#N)c1F
InChIInChI=1S/C17H12FN5O2/c1-22-17(21)23-16(25)14-12(24)6-5-9(7-19)13(14)11-4-2-3-10(8-20)15(11)18/h2-6,24H,1H3,(H3,21,22,23,25)
InChIKeyJTSIJBUBEDQSKL-UHFFFAOYSA-N
XLogP1.62
TPSA135.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(aminomethyl)-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 130403712
3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide
CID 146507947
2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
CID 146507950
3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide
CID 146507956
3-cyano-N-(4,5-dihydro-1H-imidazol-2-yl)-2-(2-fluorophenyl)-6-hydroxybenzamide
CID 146507958
3-cyano-N-(4,5-dihydro-1H-imidazol-2-yl)-2-(2-fluoro-3-methylphenyl)-6-hydroxybenzamide
CID 146507960
3-cyano-N-(4,5-dihydro-1H-imidazol-2-yl)-2-(2-fluoro-3-methoxyphenyl)-6-hydroxybenzamide
CID 146507963
3-cyano-N-(4,5-dihydro-1H-imidazol-2-yl)-2-(3-fluoro-5-methylphenyl)-6-hydroxybenzamide
CID 146507965
3-cyano-2-(2-cyano-5-fluorophenyl)-N-(4,5-dihydro-1H-imidazol-2-yl)-6-hydroxybenzamide
CID 146507966
N-(N-acetylcarbamimidoyl)-3-cyano-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
CID 146507970
3-cyano-2-(5-cyano-2-fluorophenyl)-N-(4,5-dihydro-1H-imidazol-2-yl)-6-hydroxybenzamide
CID 146507971
5-cyano-2-hydroxy-N-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]benzamide
CID 146507973

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
The IUPAC name of 3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide (CID 146507974) is 3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide.
What is the SMILES notation for 3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
The canonical SMILES for 3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide is C/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1cccc(C#N)c1F.
What is the InChIKey of 3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
The InChIKey is JTSIJBUBEDQSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O2/c1-22-17(21)23-16(25)14-12(24)6-5-9(7-19)13(14)11-4-2-3-10(8-20)15(11)18/h2-6,24H,1H3,(H3,21,22,23,25).
What are the key properties of 3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide has a molecular weight of 337.31 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-(3-cyano-2-fluorophenyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide is sourced from PubChem (CID 146507974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).