2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide

C12H16FN3O2 — CID 113228858

IUPAC2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide
SMILESCC(C)NC(=O)CCNC(=O)c1ccnc(F)c1
InChIInChI=1S/C12H16FN3O2/c1-8(2)16-11(17)4-6-15-12(18)9-3-5-14-10(13)7-9/h3,5,7-8H,4,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyQSTPBPGWZQRFDV-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.87
Rot. Bonds5

About 2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide

2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide (PubChem CID 113228858) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide
PubChem CID113228858
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide
SMILESCC(C)NC(=O)CCNC(=O)c1ccnc(F)c1
InChIInChI=1S/C12H16FN3O2/c1-8(2)16-11(17)4-6-15-12(18)9-3-5-14-10(13)7-9/h3,5,7-8H,4,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyQSTPBPGWZQRFDV-UHFFFAOYSA-N
XLogP0.87
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 ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(4-methylpentyl)pyridine-4-carboxamide
CID 61293855
N-[3-(diethylamino)-3-oxopropyl]-2-fluoropyridine-4-carboxamide
CID 61292893
2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]pyridine-4-carboxamide
CID 62641304
2-fluoro-N-(3-methylpent-4-enyl)pyridine-4-carboxamide
CID 163636517
N-[2-(dimethylamino)ethyl]-2-fluoropyridine-4-carboxamide
CID 61294521
2-amino-3-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide
CID 105387280
3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid
CID 115596261
2-fluoro-N-(3-hydroxy-2-methylpropyl)pyridine-4-carboxamide
CID 65036628
2-fluoro-N-[2-(methylamino)-2-oxoethyl]pyridine-4-carboxamide
CID 61293980
N-[3-(butan-2-ylamino)-3-oxopropyl]-2-chloropyridine-4-carboxamide
CID 61053305
N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide
CID 107034658
2-fluoro-N-(4-methylsulfanylbutyl)pyridine-4-carboxamide
CID 115635789

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide (CID 113228858) is 2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide is CC(C)NC(=O)CCNC(=O)c1ccnc(F)c1.
What is the InChIKey of 2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide?
The InChIKey is QSTPBPGWZQRFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-8(2)16-11(17)4-6-15-12(18)9-3-5-14-10(13)7-9/h3,5,7-8H,4,6H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide?
2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide has a molecular weight of 253.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide is sourced from PubChem (CID 113228858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).