3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid

C24H18F2N2O6 — CID 138597108

IUPAC3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cccc(NC(=O)[C@@]2(C)COc3cc4c(cc32)OC(F)(F)O4)n1
InChIInChI=1S/C24H18F2N2O6/c1-12-6-7-13(21(29)30)8-14(12)16-4-3-5-20(27-16)28-22(31)23(2)11-32-17-10-19-18(9-15(17)23)33-24(25,26)34-19/h3-10H,11H2,1-2H3,(H,29,30)(H,27,28,31)/t23-/m0/s1
InChIKeyCEXYXKRUKJJWAR-QHCPKHFHSA-N
MW468.41 g/mol
LogP4.37
Rot. Bonds4

About 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid

3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid (PubChem CID 138597108) has the molecular formula C24H18F2N2O6 and a molecular weight of 468.41 g/mol. Its IUPAC name is 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid
PubChem CID138597108
Molecular FormulaC24H18F2N2O6
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cccc(NC(=O)[C@@]2(C)COc3cc4c(cc32)OC(F)(F)O4)n1
InChIInChI=1S/C24H18F2N2O6/c1-12-6-7-13(21(29)30)8-14(12)16-4-3-5-20(27-16)28-22(31)23(2)11-32-17-10-19-18(9-15(17)23)33-24(25,26)34-19/h3-10H,11H2,1-2H3,(H,29,30)(H,27,28,31)/t23-/m0/s1
InChIKeyCEXYXKRUKJJWAR-QHCPKHFHSA-N
XLogP4.37
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid?
The IUPAC name of 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) is 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1cccc(NC(=O)[C@@]2(C)COc3cc4c(cc32)OC(F)(F)O4)n1.
What is the InChIKey of 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid?
The InChIKey is CEXYXKRUKJJWAR-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H18F2N2O6/c1-12-6-7-13(21(29)30)8-14(12)16-4-3-5-20(27-16)28-22(31)23(2)11-32-17-10-19-18(9-15(17)23)33-24(25,26)34-19/h3-10H,11H2,1-2H3,(H,29,30)(H,27,28,31)/t23-/m0/s1.
What are the key properties of 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid?
3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid has a molecular weight of 468.41 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-2-pyridinyl]-4-methylbenzoic acid is sourced from PubChem (CID 138597108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).