N-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid

C9H13FN2O5S — CID 170992838

IUPACN-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid
SMILESCC(=O)Nc1nccc(CO)c1F.CS(=O)(=O)O
InChIInChI=1S/C8H9FN2O2.CH4O3S/c1-5(13)11-8-7(9)6(4-12)2-3-10-8;1-5(2,3)4/h2-3,12H,4H2,1H3,(H,10,11,13);1H3,(H,2,3,4)
InChIKeyXYBSMHGMWMFZCK-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.18
Rot. Bonds2

About N-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid

N-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid (PubChem CID 170992838) has the molecular formula C9H13FN2O5S and a molecular weight of 280.28 g/mol. Its IUPAC name is N-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid.

Molecular Properties

Compound NameN-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid
PubChem CID170992838
Molecular FormulaC9H13FN2O5S
Molecular Weight280.28 g/mol
Exact Mass280.05
IUPAC NameN-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid
SMILESCC(=O)Nc1nccc(CO)c1F.CS(=O)(=O)O
InChIInChI=1S/C8H9FN2O2.CH4O3S/c1-5(13)11-8-7(9)6(4-12)2-3-10-8;1-5(2,3)4/h2-3,12H,4H2,1H3,(H,10,11,13);1H3,(H,2,3,4)
InChIKeyXYBSMHGMWMFZCK-UHFFFAOYSA-N
XLogP0.18
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2-acetamido-3-fluoro-4-pyridinyl)methyl methyl carbonate
CID 156808791
[3-fluoro-2-(2-methylpropylamino)-4-pyridinyl]methanol
CID 105383169
1-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-3-ethylurea
CID 172603472
[3-fluoro-2-[methyl(propan-2-yl)amino]-4-pyridinyl]methanol
CID 105382880
1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
CID 167777376
ethane;[3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]methanol
CID 169264740
N-(3,5-difluoro-4-formyl-2-pyridinyl)acetamide
CID 157041880
N-[3-[[3-(hydroxymethyl)-2-pyridinyl]amino]phenyl]acetamide
CID 82089213
sodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide
CID 166162301
6-acetamido-5-fluoropyrimidine-4-carboxylic acid
CID 167727873
2-[[4-[(tert-butylamino)methyl]-3-fluoro-2-pyridinyl]amino]-N-propylacetamide
CID 105384966
4-(aminomethyl)-N-tert-butyl-3-fluoropyridin-2-amine
CID 105390366

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid?
The IUPAC name of N-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid (CID 170992838) is N-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid.
What is the SMILES notation for N-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid?
The canonical SMILES for N-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid is CC(=O)Nc1nccc(CO)c1F.CS(=O)(=O)O.
What is the InChIKey of N-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid?
The InChIKey is XYBSMHGMWMFZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O2.CH4O3S/c1-5(13)11-8-7(9)6(4-12)2-3-10-8;1-5(2,3)4/h2-3,12H,4H2,1H3,(H,10,11,13);1H3,(H,2,3,4).
What are the key properties of N-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid?
N-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid has a molecular weight of 280.28 g/mol, XLogP of 0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]acetamide;methanesulfonic acid is sourced from PubChem (CID 170992838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).