3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide

C12H16FN3O2 — CID 115645511

IUPAC3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)c1ccncc1F
InChIInChI=1S/C12H16FN3O2/c1-8(2)11(17)15-5-6-16-12(18)9-3-4-14-7-10(9)13/h3-4,7-8H,5-6H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyLDCAHHWBECYRGX-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.72
Rot. Bonds5

About 3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide

3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide (PubChem CID 115645511) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide
PubChem CID115645511
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)c1ccncc1F
InChIInChI=1S/C12H16FN3O2/c1-8(2)11(17)15-5-6-16-12(18)9-3-4-14-7-10(9)13/h3-4,7-8H,5-6H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyLDCAHHWBECYRGX-UHFFFAOYSA-N
XLogP0.72
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[2-(propylamino)ethyl]pyridine-4-carboxamide
CID 64951481
3-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide
CID 115646316
3-fluoro-N-(3-hydroxypropyl)pyridine-4-carboxamide
CID 64950514
3-fluoro-N-(3-phenylbutyl)pyridine-4-carboxamide
CID 115646100
3-fluoro-N-(2-methylsulfinylethyl)pyridine-4-carboxamide
CID 115646483
3-fluoro-N-(2-methylbutyl)pyridine-4-carboxamide
CID 105066570
3-fluoro-N-(5-hydroxypentyl)pyridine-4-carboxamide
CID 107317148
3-fluoro-N-(3-methylsulfinylpropyl)pyridine-4-carboxamide
CID 115646493
3-fluoro-N-[3-oxo-3-(propylamino)propyl]pyridine-4-carboxamide
CID 115646395
N-(2,2-dimethylpropyl)-3-fluoropyridine-4-carboxamide
CID 115646049
N-[(3-fluoro-4-pyridinyl)methyl]-2-methylpropanamide
CID 171523645
N-[2-[ethyl(propyl)amino]ethyl]-3-fluoropyridine-4-carboxamide
CID 113247671

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide?
The IUPAC name of 3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide (CID 115645511) is 3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide?
The canonical SMILES for 3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide is CC(C)C(=O)NCCNC(=O)c1ccncc1F.
What is the InChIKey of 3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide?
The InChIKey is LDCAHHWBECYRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-8(2)11(17)15-5-6-16-12(18)9-3-4-14-7-10(9)13/h3-4,7-8H,5-6H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide?
3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide has a molecular weight of 253.28 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 115645511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).