ethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide

C20H23FN2O2 — CID 144693916

IUPACethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide
SMILESCC.Cc1nc(C#CC(C)(C)O)ccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C18H17FN2O2.C2H6/c1-11-14(6-5-13(21-11)8-9-18(2,3)23)12-4-7-16(19)15(10-12)17(20)22;1-2/h4-7,10,23H,1-3H3,(H2,20,22);1-2H3
InChIKeyOOQJHDPLNGFCEK-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.44
Rot. Bonds2

About ethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide

ethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide (PubChem CID 144693916) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is ethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Nameethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide
PubChem CID144693916
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Nameethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide
SMILESCC.Cc1nc(C#CC(C)(C)O)ccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C18H17FN2O2.C2H6/c1-11-14(6-5-13(21-11)8-9-18(2,3)23)12-4-7-16(19)15(10-12)17(20)22;1-2/h4-7,10,23H,1-3H3,(H2,20,22);1-2H3
InChIKeyOOQJHDPLNGFCEK-UHFFFAOYSA-N
XLogP3.44
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.44
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

4-[5-[3-(1-aminoethenyl)-4-fluorophenyl]-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol;8-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-1H-quinazoline-2,4-dione
CID 159903798
2-fluoro-5-[4-methyl-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]benzamide
CID 90323012
5-(3,4-dichlorophenyl)-2-fluorobenzamide
CID 134623243
2-fluoro-5-pyridin-4-ylbenzamide
CID 46315517
2-fluoro-5-[2-(methylamino)-4-propan-2-ylpyrimidin-5-yl]benzamide
CID 134467314
2-fluoro-5-[4-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]benzamide
CID 90322943
2-fluoro-5-(3-fluorophenyl)benzamide
CID 46312277
5-ethanethioyl-2-fluorobenzamide
CID 143472419
5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
CID 71498571
4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol
CID 135307691
4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol
CID 162246976
6-tert-butyl-2-(4-methylphenyl)pyridine-3-carboxamide
CID 175791192

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide?
The IUPAC name of ethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide (CID 144693916) is ethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide.
What is the SMILES notation for ethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide?
The canonical SMILES for ethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide is CC.Cc1nc(C#CC(C)(C)O)ccc1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of ethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide?
The InChIKey is OOQJHDPLNGFCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2.C2H6/c1-11-14(6-5-13(21-11)8-9-18(2,3)23)12-4-7-16(19)15(10-12)17(20)22;1-2/h4-7,10,23H,1-3H3,(H2,20,22);1-2H3.
What are the key properties of ethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide?
ethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide has a molecular weight of 342.41 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-5-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-3-pyridinyl]benzamide is sourced from PubChem (CID 144693916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).