3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide

C16H14FN3O — CID 81458680

IUPAC3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(F)cn2)cc1C#CCN
InChIInChI=1S/C16H14FN3O/c1-11-4-5-13(9-12(11)3-2-8-18)16(21)20-15-7-6-14(17)10-19-15/h4-7,9-10H,8,18H2,1H3,(H,19,20,21)
InChIKeyVBRNZHYJDXTXRB-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.09
Rot. Bonds2

About 3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide

3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide (PubChem CID 81458680) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide
PubChem CID81458680
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(F)cn2)cc1C#CCN
InChIInChI=1S/C16H14FN3O/c1-11-4-5-13(9-12(11)3-2-8-18)16(21)20-15-7-6-14(17)10-19-15/h4-7,9-10H,8,18H2,1H3,(H,19,20,21)
InChIKeyVBRNZHYJDXTXRB-UHFFFAOYSA-N
XLogP2.09
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.09
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

4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-fluoro-2-pyridinyl)benzamide
CID 65480690
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-fluoro-2-pyridinyl)benzamide
CID 81294398
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(5-fluoro-2-pyridinyl)benzamide
CID 65480491
5-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)thiophene-3-carboxamide
CID 79684369
N-(5-fluoro-2-pyridinyl)-3-hydroxy-4-methylbenzamide
CID 65479688
2-(aminomethyl)-N-(5-fluoro-2-pyridinyl)pyridine-4-carboxamide
CID 114326701
3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406870
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide
CID 102821474
4-amino-3-fluoro-N-(5-fluoro-2-pyridinyl)benzamide
CID 65481834
3-(3-aminoprop-1-ynyl)-N-(5-methyl-2-pyridinyl)benzamide
CID 60821779
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide
CID 63334244
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
CID 102922475

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide (CID 81458680) is 3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(F)cn2)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide?
The InChIKey is VBRNZHYJDXTXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c1-11-4-5-13(9-12(11)3-2-8-18)16(21)20-15-7-6-14(17)10-19-15/h4-7,9-10H,8,18H2,1H3,(H,19,20,21).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide?
3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide has a molecular weight of 283.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide is sourced from PubChem (CID 81458680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).