2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid

C9H10F2N2O3 — CID 133102873

IUPAC2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid
SMILESNCc1cc(=O)c(CC(=O)O)c(C(F)F)[nH]1
InChIInChI=1S/C9H10F2N2O3/c10-9(11)8-5(2-7(15)16)6(14)1-4(3-12)13-8/h1,9H,2-3,12H2,(H,13,14)(H,15,16)
InChIKeyABKLCPLWWMJOPE-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.40
Rot. Bonds4

About 2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid

2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid (PubChem CID 133102873) has the molecular formula C9H10F2N2O3 and a molecular weight of 232.19 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid
PubChem CID133102873
Molecular FormulaC9H10F2N2O3
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Name2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid
SMILESNCc1cc(=O)c(CC(=O)O)c(C(F)F)[nH]1
InChIInChI=1S/C9H10F2N2O3/c10-9(11)8-5(2-7(15)16)6(14)1-4(3-12)13-8/h1,9H,2-3,12H2,(H,13,14)(H,15,16)
InChIKeyABKLCPLWWMJOPE-UHFFFAOYSA-N
XLogP0.40
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-(aminomethyl)-2-(difluoromethyl)-3-hydroxy-1H-pyridin-4-one
CID 130100144
2-[6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridin-2-yl]acetic acid
CID 118831564
6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one
CID 130084199
methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 133102918
2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid
CID 130085027
3-(aminomethyl)-6-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one
CID 130084616
2-[4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridin-3-yl]acetic acid
CID 118806945
2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetic acid
CID 118807000
3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid
CID 15200635
4-(aminomethyl)-6-(difluoromethyl)-5-hydroxy-1H-pyridin-2-one
CID 130100139
2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118812910
2-[4-(difluoromethyl)-5-fluoro-6-oxo-1H-pyridin-2-yl]acetic acid
CID 118801213

Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid (CID 133102873) is 2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid is NCc1cc(=O)c(CC(=O)O)c(C(F)F)[nH]1.
What is the InChIKey of 2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid?
The InChIKey is ABKLCPLWWMJOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3/c10-9(11)8-5(2-7(15)16)6(14)1-4(3-12)13-8/h1,9H,2-3,12H2,(H,13,14)(H,15,16).
What are the key properties of 2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid?
2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid has a molecular weight of 232.19 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 133102873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).