methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate

C10H12F2N2O3 — CID 133102943

IUPACmethyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c(=O)c(CN)c1C(F)F
InChIInChI=1S/C10H12F2N2O3/c1-17-7(15)2-5-4-14-10(16)6(3-13)8(5)9(11)12/h4,9H,2-3,13H2,1H3,(H,14,16)
InChIKeyNHOSPJSETJABLZ-UHFFFAOYSA-N
MW246.21 g/mol
LogP0.49
Rot. Bonds4

About methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate

methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate (PubChem CID 133102943) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate
PubChem CID133102943
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Namemethyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c(=O)c(CN)c1C(F)F
InChIInChI=1S/C10H12F2N2O3/c1-17-7(15)2-5-4-14-10(16)6(3-13)8(5)9(11)12/h4,9H,2-3,13H2,1H3,(H,14,16)
InChIKeyNHOSPJSETJABLZ-UHFFFAOYSA-N
XLogP0.49
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-(difluoromethyl)-5-(hydroxymethyl)-1H-pyridin-2-one
CID 130084595
methyl 2-[5-chloro-4-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 134673994
methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 133103037
methyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 133093235
methyl 2-[3-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate
CID 133093220
methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate
CID 133103603
methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate
CID 134675730
3-(aminomethyl)-4-(difluoromethyl)-5-iodo-1H-pyridin-2-one
CID 130082587
2-[5-amino-4-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid
CID 133093439
5-(aminomethyl)-4-(difluoromethyl)-3-methoxy-1H-pyridin-2-one
CID 130083210
ethyl 2-[5-(difluoromethyl)-4-methyl-6-oxo-1H-pyridin-3-yl]acetate
CID 133103019
methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134671472

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate (CID 133102943) is methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate is COC(=O)Cc1c[nH]c(=O)c(CN)c1C(F)F.
What is the InChIKey of methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate?
The InChIKey is NHOSPJSETJABLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c1-17-7(15)2-5-4-14-10(16)6(3-13)8(5)9(11)12/h4,9H,2-3,13H2,1H3,(H,14,16).
What are the key properties of methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate?
methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate has a molecular weight of 246.21 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate is sourced from PubChem (CID 133102943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).