N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide

C12H12F2N2O2 — CID 107523217

IUPACN-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide
SMILESCN(CC(F)F)C(=O)c1ncccc1C#CCO
InChIInChI=1S/C12H12F2N2O2/c1-16(8-10(13)14)12(18)11-9(5-3-7-17)4-2-6-15-11/h2,4,6,10,17H,7-8H2,1H3
InChIKeyLHJOGEOKURRJAH-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.76
Rot. Bonds3

About N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide

N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide (PubChem CID 107523217) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide
PubChem CID107523217
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC NameN-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide
SMILESCN(CC(F)F)C(=O)c1ncccc1C#CCO
InChIInChI=1S/C12H12F2N2O2/c1-16(8-10(13)14)12(18)11-9(5-3-7-17)4-2-6-15-11/h2,4,6,10,17H,7-8H2,1H3
InChIKeyLHJOGEOKURRJAH-UHFFFAOYSA-N
XLogP0.76
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide (CID 107523217) is N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide is CN(CC(F)F)C(=O)c1ncccc1C#CCO.
What is the InChIKey of N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide?
The InChIKey is LHJOGEOKURRJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-16(8-10(13)14)12(18)11-9(5-3-7-17)4-2-6-15-11/h2,4,6,10,17H,7-8H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide?
N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide has a molecular weight of 254.24 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 107523217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).