3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid

C19H18F2N4O4 — CID 123384202

IUPAC3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H18F2N4O4/c1-9(11-2-3-13(20)14(21)8-11)24-19(29)25-16(18(27)28)12(17(25)26)6-10-4-5-23-15(22)7-10/h2-5,7-9,12,16H,6H2,1H3,(H2,22,23)(H,24,29)(H,27,28)
InChIKeyOIQGGAILVFNOOC-UHFFFAOYSA-N
MW404.37 g/mol
LogP1.87
Rot. Bonds5

About 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid

3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123384202) has the molecular formula C19H18F2N4O4 and a molecular weight of 404.37 g/mol. Its IUPAC name is 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID123384202
Molecular FormulaC19H18F2N4O4
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H18F2N4O4/c1-9(11-2-3-13(20)14(21)8-11)24-19(29)25-16(18(27)28)12(17(25)26)6-10-4-5-23-15(22)7-10/h2-5,7-9,12,16H,6H2,1H3,(H2,22,23)(H,24,29)(H,27,28)
InChIKeyOIQGGAILVFNOOC-UHFFFAOYSA-N
XLogP1.87
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299513
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123511480
(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 126555424
3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid
CID 123522732
3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 123788534
benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 126557070
3-[(2-amino-4-pyridinyl)methyl]-2-(difluoromethyl)-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123223617
(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 87511612
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 146729966
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 118303486
3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123989735
1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine
CID 144899655

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 123384202) is 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid is CC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is OIQGGAILVFNOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O4/c1-9(11-2-3-13(20)14(21)8-11)24-19(29)25-16(18(27)28)12(17(25)26)6-10-4-5-23-15(22)7-10/h2-5,7-9,12,16H,6H2,1H3,(H2,22,23)(H,24,29)(H,27,28).
What are the key properties of 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 404.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123384202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).