3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid

C24H18F2N2O5 — CID 59165819

IUPAC3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1
InChIInChI=1S/C24H18F2N2O5/c1-13-15(4-2-5-16(13)21(29)30)17-6-3-7-20(27-17)28-22(31)23(10-11-23)14-8-9-18-19(12-14)33-24(25,26)32-18/h2-9,12H,10-11H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyFAGFCRCSVCODLI-UHFFFAOYSA-N
MW452.41 g/mol
LogP4.75
Rot. Bonds5

About 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid (PubChem CID 59165819) has the molecular formula C24H18F2N2O5 and a molecular weight of 452.41 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid
PubChem CID59165819
Molecular FormulaC24H18F2N2O5
Molecular Weight452.41 g/mol
Exact Mass452.12
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1
InChIInChI=1S/C24H18F2N2O5/c1-13-15(4-2-5-16(13)21(29)30)17-6-3-7-20(27-17)28-22(31)23(10-11-23)14-8-9-18-19(12-14)33-24(25,26)32-18/h2-9,12H,10-11H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyFAGFCRCSVCODLI-UHFFFAOYSA-N
XLogP4.75
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid?
The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid (CID 59165819) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1.
What is the InChIKey of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid?
The InChIKey is FAGFCRCSVCODLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O5/c1-13-15(4-2-5-16(13)21(29)30)17-6-3-7-20(27-17)28-22(31)23(10-11-23)14-8-9-18-19(12-14)33-24(25,26)32-18/h2-9,12H,10-11H2,1H3,(H,29,30)(H,27,28,31).
What are the key properties of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid?
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid has a molecular weight of 452.41 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid is sourced from PubChem (CID 59165819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).