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

C19H19FN4O4 — CID 123511480

IUPAC3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O4/c1-10(12-2-4-13(20)5-3-12)23-19(28)24-16(18(26)27)14(17(24)25)8-11-6-7-22-15(21)9-11/h2-7,9-10,14,16H,8H2,1H3,(H2,21,22)(H,23,28)(H,26,27)
InChIKeyLKSGPNIWODZTED-UHFFFAOYSA-N
MW386.38 g/mol
LogP1.73
Rot. Bonds5

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

3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123511480) has the molecular formula C19H19FN4O4 and a molecular weight of 386.38 g/mol. Its IUPAC name is 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID123511480
Molecular FormulaC19H19FN4O4
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O4/c1-10(12-2-4-13(20)5-3-12)23-19(28)24-16(18(26)27)14(17(24)25)8-11-6-7-22-15(21)9-11/h2-7,9-10,14,16H,8H2,1H3,(H2,21,22)(H,23,28)(H,26,27)
InChIKeyLKSGPNIWODZTED-UHFFFAOYSA-N
XLogP1.73
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 51.73
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-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123384202
(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
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
3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 123788534
(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
(2R,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(methoxyamino)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
CID 138546217
(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-4-(2H-tetrazol-5-yl)azetidine-1-carboxamide
CID 118300319
3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123823658

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 123511480) is 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid is CC(NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is LKSGPNIWODZTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4/c1-10(12-2-4-13(20)5-3-12)23-19(28)24-16(18(26)27)14(17(24)25)8-11-6-7-22-15(21)9-11/h2-7,9-10,14,16H,8H2,1H3,(H2,21,22)(H,23,28)(H,26,27).
What are the key properties of 3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 386.38 g/mol, XLogP of 1.73, 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-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123511480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).