1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid

C21H18F2N2O6 — CID 138597009

IUPAC1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid
SMILESCC1(C(=O)Nc2ccc(N3CC(C(=O)O)C3)cc2)COc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C21H18F2N2O6/c1-20(10-29-15-7-17-16(6-14(15)20)30-21(22,23)31-17)19(28)24-12-2-4-13(5-3-12)25-8-11(9-25)18(26)27/h2-7,11H,8-10H2,1H3,(H,24,28)(H,26,27)
InChIKeyCTUVGOOYYNJCKN-UHFFFAOYSA-N
MW432.38 g/mol
LogP2.82
Rot. Bonds4

About 1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid

1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid (PubChem CID 138597009) has the molecular formula C21H18F2N2O6 and a molecular weight of 432.38 g/mol. Its IUPAC name is 1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid
PubChem CID138597009
Molecular FormulaC21H18F2N2O6
Molecular Weight432.38 g/mol
Exact Mass432.11
IUPAC Name1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid
SMILESCC1(C(=O)Nc2ccc(N3CC(C(=O)O)C3)cc2)COc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C21H18F2N2O6/c1-20(10-29-15-7-17-16(6-14(15)20)30-21(22,23)31-17)19(28)24-12-2-4-13(5-3-12)25-8-11(9-25)18(26)27/h2-7,11H,8-10H2,1H3,(H,24,28)(H,26,27)
InChIKeyCTUVGOOYYNJCKN-UHFFFAOYSA-N
XLogP2.82
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate
CID 140767169
3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid
CID 138597108
5-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3-methyl-2-pyridinyl]thiophene-3-carboxylic acid
CID 138596818
4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid
CID 138597022
ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate
CID 140767126
1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid
CID 138596877
1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904442
methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate
CID 140767135
methyl 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate
CID 140766922
methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 140767144
(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carboxylic acid
CID 138596948
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol
CID 112633175

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid (CID 138597009) is 1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid is CC1(C(=O)Nc2ccc(N3CC(C(=O)O)C3)cc2)COc2cc3c(cc21)OC(F)(F)O3.
What is the InChIKey of 1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid?
The InChIKey is CTUVGOOYYNJCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O6/c1-20(10-29-15-7-17-16(6-14(15)20)30-21(22,23)31-17)19(28)24-12-2-4-13(5-3-12)25-8-11(9-25)18(26)27/h2-7,11H,8-10H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid?
1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid has a molecular weight of 432.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 138597009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).