2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide

C13H11FN4O — CID 55213944

IUPAC2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide
SMILESNCC#Cc1cc(F)ccc1C(=O)Nc1ncc[nH]1
InChIInChI=1S/C13H11FN4O/c14-10-3-4-11(9(8-10)2-1-5-15)12(19)18-13-16-6-7-17-13/h3-4,6-8H,5,15H2,(H2,16,17,18,19)
InChIKeyKDRAVZXEOJCATA-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.11
Rot. Bonds2

About 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide

2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide (PubChem CID 55213944) has the molecular formula C13H11FN4O and a molecular weight of 258.26 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide
PubChem CID55213944
Molecular FormulaC13H11FN4O
Molecular Weight258.26 g/mol
Exact Mass258.09
IUPAC Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide
SMILESNCC#Cc1cc(F)ccc1C(=O)Nc1ncc[nH]1
InChIInChI=1S/C13H11FN4O/c14-10-3-4-11(9(8-10)2-1-5-15)12(19)18-13-16-6-7-17-13/h3-4,6-8H,5,15H2,(H2,16,17,18,19)
InChIKeyKDRAVZXEOJCATA-UHFFFAOYSA-N
XLogP1.11
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-4-fluoro-N-(5-fluoro-2-pyridinyl)benzamide
CID 65480491
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-yl)benzamide
CID 63562624
2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide
CID 60822472
5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide
CID 55213945
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231306
2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide
CID 60821035
methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate
CID 60820642
3-(3-aminoprop-1-ynyl)-N-(4-fluorophenyl)pyridine-4-carboxamide
CID 66483084
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone
CID 60822124
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
CID 63958382
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-pyrazol-1-ylethyl)benzamide
CID 61461537
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106406938

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide (CID 55213944) is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide is NCC#Cc1cc(F)ccc1C(=O)Nc1ncc[nH]1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide?
The InChIKey is KDRAVZXEOJCATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O/c14-10-3-4-11(9(8-10)2-1-5-15)12(19)18-13-16-6-7-17-13/h3-4,6-8H,5,15H2,(H2,16,17,18,19).
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide?
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide has a molecular weight of 258.26 g/mol, XLogP of 1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1H-imidazol-2-yl)benzamide is sourced from PubChem (CID 55213944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).