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

C22H16F2N2O6S — CID 138596818

IUPAC5-[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
SMILESCc1ccc(NC(=O)[C@@]2(C)COc3cc4c(cc32)OC(F)(F)O4)nc1-c1cc(C(=O)O)cs1
InChIInChI=1S/C22H16F2N2O6S/c1-10-3-4-17(25-18(10)16-5-11(8-33-16)19(27)28)26-20(29)21(2)9-30-13-7-15-14(6-12(13)21)31-22(23,24)32-15/h3-8H,9H2,1-2H3,(H,27,28)(H,25,26,29)/t21-/m0/s1
InChIKeyACEXHODICDTNNN-NRFANRHFSA-N
MW474.44 g/mol
LogP4.43
Rot. Bonds4

About 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

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 (PubChem CID 138596818) has the molecular formula C22H16F2N2O6S and a molecular weight of 474.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID138596818
Molecular FormulaC22H16F2N2O6S
Molecular Weight474.44 g/mol
Exact Mass474.07
IUPAC Name5-[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
SMILESCc1ccc(NC(=O)[C@@]2(C)COc3cc4c(cc32)OC(F)(F)O4)nc1-c1cc(C(=O)O)cs1
InChIInChI=1S/C22H16F2N2O6S/c1-10-3-4-17(25-18(10)16-5-11(8-33-16)19(27)28)26-20(29)21(2)9-30-13-7-15-14(6-12(13)21)31-22(23,24)32-15/h3-8H,9H2,1-2H3,(H,27,28)(H,25,26,29)/t21-/m0/s1
InChIKeyACEXHODICDTNNN-NRFANRHFSA-N
XLogP4.43
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid
CID 59166004
4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid
CID 175185040
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
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-3-methylbenzoic acid;molecular hydrogen
CID 159888408
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
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid
CID 59166022
2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
CID 66781010
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-6-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 153213278
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
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;methane
CID 161410160
N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59165796

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)[C@@]2(C)COc3cc4c(cc32)OC(F)(F)O4)nc1-c1cc(C(=O)O)cs1.
What is the InChIKey of 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?
The InChIKey is ACEXHODICDTNNN-NRFANRHFSA-N. The full InChI is InChI=1S/C22H16F2N2O6S/c1-10-3-4-17(25-18(10)16-5-11(8-33-16)19(27)28)26-20(29)21(2)9-30-13-7-15-14(6-12(13)21)31-22(23,24)32-15/h3-8H,9H2,1-2H3,(H,27,28)(H,25,26,29)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 474.44 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138596818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).