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

C16H14FN3O — CID 60822533

IUPAC5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESNCC#Cc1ccc(F)c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C16H14FN3O/c17-15-6-5-12(3-1-7-18)9-14(15)16(21)20-11-13-4-2-8-19-10-13/h2,4-6,8-10H,7,11,18H2,(H,20,21)
InChIKeyPNYWHVJUWHFIBQ-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.46
Rot. Bonds3

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

5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 60822533) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID60822533
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESNCC#Cc1ccc(F)c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C16H14FN3O/c17-15-6-5-12(3-1-7-18)9-14(15)16(21)20-11-13-4-2-8-19-10-13/h2,4-6,8-10H,7,11,18H2,(H,20,21)
InChIKeyPNYWHVJUWHFIBQ-UHFFFAOYSA-N
XLogP1.46
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(pyridazin-3-ylmethyl)benzamide
CID 106897516
2-fluoro-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 62509197
5-amino-2,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 61095317
2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479
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-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106295376
5-amino-2,3-dichloro-N-(pyridin-3-ylmethyl)benzamide
CID 107183451
2-fluoro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 107358424
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide
CID 114913806
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 102922464

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide (CID 60822533) is 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide is NCC#Cc1ccc(F)c(C(=O)NCc2cccnc2)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is PNYWHVJUWHFIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c17-15-6-5-12(3-1-7-18)9-14(15)16(21)20-11-13-4-2-8-19-10-13/h2,4-6,8-10H,7,11,18H2,(H,20,21).
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 283.31 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 60822533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).