5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide

C15H13FN4O — CID 106897516

IUPAC5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide
SMILESNCC#Cc1ccc(F)c(C(=O)NCc2cccnn2)c1
InChIInChI=1S/C15H13FN4O/c16-14-6-5-11(3-1-7-17)9-13(14)15(21)18-10-12-4-2-8-19-20-12/h2,4-6,8-9H,7,10,17H2,(H,18,21)
InChIKeyYXIKUACUUCYVII-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.86
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide

5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide (PubChem CID 106897516) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide
PubChem CID106897516
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide
SMILESNCC#Cc1ccc(F)c(C(=O)NCc2cccnn2)c1
InChIInChI=1S/C15H13FN4O/c16-14-6-5-11(3-1-7-17)9-13(14)15(21)18-10-12-4-2-8-19-20-12/h2,4-6,8-9H,7,10,17H2,(H,18,21)
InChIKeyYXIKUACUUCYVII-UHFFFAOYSA-N
XLogP0.86
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 60822533
2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide
CID 106897509
5-amino-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzamide
CID 106894546
5-(3-aminoprop-1-ynyl)-N-(pyridazin-3-ylmethyl)thiophene-3-carboxamide
CID 106897508
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406855
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
CID 60821115
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide
CID 114913806
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106295376
N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide
CID 106098212
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(pyridazin-3-ylmethyl)benzamide
CID 106897465
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106422440
5-(3-aminoprop-1-ynyl)-2-fluoro-N-[(2-methylcyclopentyl)methyl]benzamide
CID 107420316

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide (CID 106897516) is 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide is NCC#Cc1ccc(F)c(C(=O)NCc2cccnn2)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide?
The InChIKey is YXIKUACUUCYVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O/c16-14-6-5-11(3-1-7-17)9-13(14)15(21)18-10-12-4-2-8-19-20-12/h2,4-6,8-9H,7,10,17H2,(H,18,21).
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide?
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide has a molecular weight of 284.29 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide is sourced from PubChem (CID 106897516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).