4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid

C24H18F2N2O5 — CID 16678940

IUPAC4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1
InChIInChI=1S/C24H18F2N2O5/c1-13-11-14(21(29)30)5-7-16(13)17-3-2-4-20(27-17)28-22(31)23(9-10-23)15-6-8-18-19(12-15)33-24(25,26)32-18/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyIMJFJFYFEXUGOR-UHFFFAOYSA-N
MW452.41 g/mol
LogP4.75
Rot. Bonds5

About 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid

4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid (PubChem CID 16678940) has the molecular formula C24H18F2N2O5 and a molecular weight of 452.41 g/mol. Its IUPAC name is 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid
PubChem CID16678940
Molecular FormulaC24H18F2N2O5
Molecular Weight452.41 g/mol
Exact Mass452.12
IUPAC Name4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1
InChIInChI=1S/C24H18F2N2O5/c1-13-11-14(21(29)30)5-7-16(13)17-3-2-4-20(27-17)28-22(31)23(9-10-23)15-6-8-18-19(12-15)33-24(25,26)32-18/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyIMJFJFYFEXUGOR-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 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid (CID 16678940) is 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1.
What is the InChIKey of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid?
The InChIKey is IMJFJFYFEXUGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O5/c1-13-11-14(21(29)30)5-7-16(13)17-3-2-4-20(27-17)28-22(31)23(9-10-23)15-6-8-18-19(12-15)33-24(25,26)32-18/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31).
What are the key properties of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid?
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-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 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 16678940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).