1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide

C14H12F2N4O2 — CID 84586043

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(=O)n(Cc2nccn2C(F)F)c1
InChIInChI=1S/C14H12F2N4O2/c1-2-5-18-13(22)10-3-4-12(21)19(8-10)9-11-17-6-7-20(11)14(15)16/h1,3-4,6-8,14H,5,9H2,(H,18,22)
InChIKeyOSWLFAOTNXUTSE-UHFFFAOYSA-N
MW306.27 g/mol
LogP0.85
Rot. Bonds5

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide (PubChem CID 84586043) has the molecular formula C14H12F2N4O2 and a molecular weight of 306.27 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide
PubChem CID84586043
Molecular FormulaC14H12F2N4O2
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(=O)n(Cc2nccn2C(F)F)c1
InChIInChI=1S/C14H12F2N4O2/c1-2-5-18-13(22)10-3-4-12(21)19(8-10)9-11-17-6-7-20(11)14(15)16/h1,3-4,6-8,14H,5,9H2,(H,18,22)
InChIKeyOSWLFAOTNXUTSE-UHFFFAOYSA-N
XLogP0.85
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide (CID 84586043) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide is C#CCNC(=O)c1ccc(=O)n(Cc2nccn2C(F)F)c1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide?
The InChIKey is OSWLFAOTNXUTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4O2/c1-2-5-18-13(22)10-3-4-12(21)19(8-10)9-11-17-6-7-20(11)14(15)16/h1,3-4,6-8,14H,5,9H2,(H,18,22).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide has a molecular weight of 306.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-oxo-N-prop-2-ynylpyridine-3-carboxamide is sourced from PubChem (CID 84586043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).