methyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate

C11H12F2N2O3 — CID 89444262

IUPACmethyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(C(F)F)cn1
InChIInChI=1S/C11H12F2N2O3/c1-18-10(17)5-4-9(16)15-8-3-2-7(6-14-8)11(12)13/h2-3,6,11H,4-5H2,1H3,(H,14,15,16)
InChIKeyXASZOHSPFNYNQJ-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.91
Rot. Bonds5

About methyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate

methyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate (PubChem CID 89444262) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is methyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate
PubChem CID89444262
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Namemethyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(C(F)F)cn1
InChIInChI=1S/C11H12F2N2O3/c1-18-10(17)5-4-9(16)15-8-3-2-7(6-14-8)11(12)13/h2-3,6,11H,4-5H2,1H3,(H,14,15,16)
InChIKeyXASZOHSPFNYNQJ-UHFFFAOYSA-N
XLogP1.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Pivaloylamino)pyridine
CID 1051519
2-Acetylamino-3,3,3-trifluoro-2-(5-methyl-pyridin-2-ylamino)-propionic acid methyl ester
CID 609233
Methyl 2-acetamido-3,3,3-trifluoro-2-[(4-methylpyridin-2-yl)amino]propanoate
CID 3598834
1-[5-(Trifluoromethyl)pyridin-2-yl]piperidine-4-carboxamide
CID 2821933
4-(3-Methylpyridin-2-ylcarbamoyl)butyric acid
CID 572788
Methyl 3-[(pyridin-2-yl)amino]propanoate
CID 818199
2-(N-Boc-Amino)-3-methylpyridine
CID 11745848
6-Methoxy-2-((3-(trifluoromethyl)pyridin-2-yl)amino)pyrimidin-4-ol
CID 57495160
Htpu (ssre-020)
CID 139596377
4-Oxo-4-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}butanoic acid
CID 2741588
Methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
CID 605295
ethyl 3,3,3-trifluoro-2-[(5-methylpyridin-2-yl)amino]-N-pentanoylalaninate
CID 659845

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate (CID 89444262) is methyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(C(F)F)cn1.
What is the InChIKey of methyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate?
The InChIKey is XASZOHSPFNYNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-18-10(17)5-4-9(16)15-8-3-2-7(6-14-8)11(12)13/h2-3,6,11H,4-5H2,1H3,(H,14,15,16).
What are the key properties of methyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate?
methyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate has a molecular weight of 258.22 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate is sourced from PubChem (CID 89444262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).