1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine

C21H26F2N4O4 — CID 144899655

IUPAC1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine
SMILESCC.CC(NC(=O)N1C(=O)CC1C(=O)O)c1ccc(F)c(F)c1.Cc1ccnc(N)c1
InChIInChI=1S/C13H12F2N2O4.C6H8N2.C2H6/c1-6(7-2-3-8(14)9(15)4-7)16-13(21)17-10(12(19)20)5-11(17)18;1-5-2-3-8-6(7)4-5;1-2/h2-4,6,10H,5H2,1H3,(H,16,21)(H,19,20);2-4H,1H3,(H2,7,8);1-2H3
InChIKeyBSDRHAUIHSDLEW-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.42
Rot. Bonds3

About 1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine

1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine (PubChem CID 144899655) has the molecular formula C21H26F2N4O4 and a molecular weight of 436.46 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine
PubChem CID144899655
Molecular FormulaC21H26F2N4O4
Molecular Weight436.46 g/mol
Exact Mass436.19
IUPAC Name1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine
SMILESCC.CC(NC(=O)N1C(=O)CC1C(=O)O)c1ccc(F)c(F)c1.Cc1ccnc(N)c1
InChIInChI=1S/C13H12F2N2O4.C6H8N2.C2H6/c1-6(7-2-3-8(14)9(15)4-7)16-13(21)17-10(12(19)20)5-11(17)18;1-5-2-3-8-6(7)4-5;1-2/h2-4,6,10H,5H2,1H3,(H,16,21)(H,19,20);2-4H,1H3,(H2,7,8);1-2H3
InChIKeyBSDRHAUIHSDLEW-UHFFFAOYSA-N
XLogP3.42
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.42
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
4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 144899850
(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 144899665
2-[(Z)-1-amino-2-hydrazinylethenyl]-N-benzhydryl-4-oxoazetidine-1-carboxamide;4-methylpyridin-2-amine
CID 144899680
1-N-(1-cyclohexylpropyl)-2-N-(3,5-dichlorophenyl)-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide;4-methylpyridin-2-amine
CID 142386662
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123511480
ethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine
CID 154666033
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 112764157
2-[(Z)-1,2-diaminoethenyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 174176847
3-[(2-amino-4-pyridinyl)methyl]-2-(difluoromethyl)-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123223617
(2R)-2-(2-fluorophenyl)sulfanyl-4-oxo-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide
CID 155560672

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine (CID 144899655) is 1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine is CC.CC(NC(=O)N1C(=O)CC1C(=O)O)c1ccc(F)c(F)c1.Cc1ccnc(N)c1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine?
The InChIKey is BSDRHAUIHSDLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4.C6H8N2.C2H6/c1-6(7-2-3-8(14)9(15)4-7)16-13(21)17-10(12(19)20)5-11(17)18;1-5-2-3-8-6(7)4-5;1-2/h2-4,6,10H,5H2,1H3,(H,16,21)(H,19,20);2-4H,1H3,(H2,7,8);1-2H3.
What are the key properties of 1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine?
1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine has a molecular weight of 436.46 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine is sourced from PubChem (CID 144899655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).