3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide

C14H13FN4O2 — CID 77054805

IUPAC3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide
SMILESCN(C(=O)c1ccncc1F)c1cccc(C(N)=NO)c1
InChIInChI=1S/C14H13FN4O2/c1-19(14(20)11-5-6-17-8-12(11)15)10-4-2-3-9(7-10)13(16)18-21/h2-8,21H,1H3,(H2,16,18)
InChIKeyCNTCGVCGCBYYGT-UHFFFAOYSA-N
MW288.28 g/mol
LogP1.59
Rot. Bonds3

About 3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide

3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide (PubChem CID 77054805) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is 3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide
PubChem CID77054805
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Name3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide
SMILESCN(C(=O)c1ccncc1F)c1cccc(C(N)=NO)c1
InChIInChI=1S/C14H13FN4O2/c1-19(14(20)11-5-6-17-8-12(11)15)10-4-2-3-9(7-10)13(16)18-21/h2-8,21H,1H3,(H2,16,18)
InChIKeyCNTCGVCGCBYYGT-UHFFFAOYSA-N
XLogP1.59
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932851
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932856
5-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methylpyridine-2-carboxamide
CID 104639481
3-hydroxy-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76979219
N-[4-(aminomethyl)phenyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 64949854
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 76982250
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
CID 76932829
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,5-dimethylfuran-2-carboxamide
CID 76932906
3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide
CID 76932721
3-fluoro-N,N-dimethylpyridine-4-carboxamide
CID 64950687
N-(4-ethylphenyl)-3-fluoro-N-methylpyridine-4-carboxamide
CID 105066566
1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea
CID 76979261

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide?
The IUPAC name of 3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide (CID 77054805) is 3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide.
What is the SMILES notation for 3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide?
The canonical SMILES for 3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide is CN(C(=O)c1ccncc1F)c1cccc(C(N)=NO)c1.
What is the InChIKey of 3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide?
The InChIKey is CNTCGVCGCBYYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2/c1-19(14(20)11-5-6-17-8-12(11)15)10-4-2-3-9(7-10)13(16)18-21/h2-8,21H,1H3,(H2,16,18).
What are the key properties of 3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide?
3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide has a molecular weight of 288.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 77054805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).