ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate

C25H19F3N2O6 — CID 140767126

IUPACethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate
SMILESCCOC(=O)c1cccc(-c2cccc(NC(=O)[C@@]3(C)COc4cc5c(cc43)OC(F)(F)O5)n2)c1F
InChIInChI=1S/C25H19F3N2O6/c1-3-33-22(31)14-7-4-6-13(21(14)26)16-8-5-9-20(29-16)30-23(32)24(2)12-34-17-11-19-18(10-15(17)24)35-25(27,28)36-19/h4-11H,3,12H2,1-2H3,(H,29,30,32)/t24-/m0/s1
InChIKeyKREZTGFLTFUWEX-DEOSSOPVSA-N
MW500.43 g/mol
LogP4.67
Rot. Bonds5

About ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate

ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate (PubChem CID 140767126) has the molecular formula C25H19F3N2O6 and a molecular weight of 500.43 g/mol. Its IUPAC name is ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate
PubChem CID140767126
Molecular FormulaC25H19F3N2O6
Molecular Weight500.43 g/mol
Exact Mass500.12
IUPAC Nameethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate
SMILESCCOC(=O)c1cccc(-c2cccc(NC(=O)[C@@]3(C)COc4cc5c(cc43)OC(F)(F)O5)n2)c1F
InChIInChI=1S/C25H19F3N2O6/c1-3-33-22(31)14-7-4-6-13(21(14)26)16-8-5-9-20(29-16)30-23(32)24(2)12-34-17-11-19-18(10-15(17)24)35-25(27,28)36-19/h4-11H,3,12H2,1-2H3,(H,29,30,32)/t24-/m0/s1
InChIKeyKREZTGFLTFUWEX-DEOSSOPVSA-N
XLogP4.67
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate 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

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
ethyl 3-(6-amino-2-pyridinyl)-2-fluorobenzoate
CID 140766864
ethyl 2,3-difluorobenzoate
CID 2761174
methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate
CID 140767000
ethyl 6-[[(3-ethylsulfonylquinolin-2-yl)amino]methyl]-2,2-difluoro-1,3-benzodioxole-5-carboxylate
CID 167460541
N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
CID 140767098
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
ethyl 3-amino-2-fluorobenzoate
CID 46311258
2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
CID 66781010
4-[(2R,4R)-4-[[(7S)-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]benzoic acid
CID 138596857
N-[(2R,4R)-2-[4-[ethyl(2-hydroxyethyl)carbamoyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
CID 140767026
ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66577723

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate?
The IUPAC name of 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) is ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate?
The canonical SMILES for ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate is CCOC(=O)c1cccc(-c2cccc(NC(=O)[C@@]3(C)COc4cc5c(cc43)OC(F)(F)O5)n2)c1F.
What is the InChIKey of ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate?
The InChIKey is KREZTGFLTFUWEX-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H19F3N2O6/c1-3-33-22(31)14-7-4-6-13(21(14)26)16-8-5-9-20(29-16)30-23(32)24(2)12-34-17-11-19-18(10-15(17)24)35-25(27,28)36-19/h4-11H,3,12H2,1-2H3,(H,29,30,32)/t24-/m0/s1.
What are the key properties of ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate?
ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate has a molecular weight of 500.43 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-2-fluorobenzoate is sourced from PubChem (CID 140767126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).