3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide

C15H12FN5O2 — CID 146508064

IUPAC3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
SMILESC/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1ccncc1F
InChIInChI=1S/C15H12FN5O2/c1-19-15(18)21-14(23)13-11(22)3-2-8(6-17)12(13)9-4-5-20-7-10(9)16/h2-5,7,22H,1H3,(H3,18,19,21,23)
InChIKeyQNPLCKHDQOKBNE-UHFFFAOYSA-N
MW313.29 g/mol
LogP1.14
Rot. Bonds2

About 3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide

3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide (PubChem CID 146508064) has the molecular formula C15H12FN5O2 and a molecular weight of 313.29 g/mol. Its IUPAC name is 3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide.

Molecular Properties

Compound Name3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
PubChem CID146508064
Molecular FormulaC15H12FN5O2
Molecular Weight313.29 g/mol
Exact Mass313.10
IUPAC Name3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
SMILESC/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1ccncc1F
InChIInChI=1S/C15H12FN5O2/c1-19-15(18)21-14(23)13-11(22)3-2-8(6-17)12(13)9-4-5-20-7-10(9)16/h2-5,7,22H,1H3,(H3,18,19,21,23)
InChIKeyQNPLCKHDQOKBNE-UHFFFAOYSA-N
XLogP1.14
TPSA124.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
The IUPAC name of 3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide (CID 146508064) is 3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide.
What is the SMILES notation for 3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
The canonical SMILES for 3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide is C/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1ccncc1F.
What is the InChIKey of 3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
The InChIKey is QNPLCKHDQOKBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O2/c1-19-15(18)21-14(23)13-11(22)3-2-8(6-17)12(13)9-4-5-20-7-10(9)16/h2-5,7,22H,1H3,(H3,18,19,21,23).
What are the key properties of 3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
3-cyano-2-(3-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide has a molecular weight of 313.29 g/mol, XLogP of 1.14, 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-fluoro-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide is sourced from PubChem (CID 146508064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).