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

C16H14FN3O — CID 107595344

IUPAC2-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)-5-methylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)Nc2ccncc2F)c1
InChIInChI=1S/C16H14FN3O/c1-11-4-5-12(3-2-7-18)13(9-11)16(21)20-15-6-8-19-10-14(15)17/h4-6,8-10H,7,18H2,1H3,(H,19,20,21)
InChIKeyDORFXOXOWOENAP-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.09
Rot. Bonds2

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

2-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)-5-methylbenzamide (PubChem CID 107595344) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)-5-methylbenzamide
PubChem CID107595344
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)-5-methylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)Nc2ccncc2F)c1
InChIInChI=1S/C16H14FN3O/c1-11-4-5-12(3-2-7-18)13(9-11)16(21)20-15-6-8-19-10-14(15)17/h4-6,8-10H,7,18H2,1H3,(H,19,20,21)
InChIKeyDORFXOXOWOENAP-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

2-(3-aminoprop-1-ynyl)-5-methyl-N-(4-methyl-3-pyridinyl)benzamide
CID 81112518
2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide
CID 81112100
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-fluoro-4-pyridinyl)benzamide
CID 107595348
3-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide
CID 107595336
N-(3-fluoro-4-pyridinyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 107595323
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-5-fluoropyridine-3-carboxamide
CID 104786328
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
5-amino-N-(3-fluoro-4-pyridinyl)-2-methylbenzamide
CID 107594566
N-(3-fluoro-4-pyridinyl)-4-(methylamino)pyridine-3-carboxamide
CID 107595502
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide
CID 107589604
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]pyridazine-4-carboxamide
CID 104671857
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dimethylfuran-3-carboxamide
CID 82750935

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)-5-methylbenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)-5-methylbenzamide (CID 107595344) is 2-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)-5-methylbenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)-5-methylbenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)-5-methylbenzamide is Cc1ccc(C#CCN)c(C(=O)Nc2ccncc2F)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)-5-methylbenzamide?
The InChIKey is DORFXOXOWOENAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c1-11-4-5-12(3-2-7-18)13(9-11)16(21)20-15-6-8-19-10-14(15)17/h4-6,8-10H,7,18H2,1H3,(H,19,20,21).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)-5-methylbenzamide?
2-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)-5-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 2-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-pyridinyl)-5-methylbenzamide is sourced from PubChem (CID 107595344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).