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

C23H16F2N2O5 — CID 16679032

IUPAC3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)c1
InChIInChI=1S/C23H16F2N2O5/c24-23(25)31-17-8-7-15(12-18(17)32-23)22(9-10-22)21(30)27-19-6-2-5-16(26-19)13-3-1-4-14(11-13)20(28)29/h1-8,11-12H,9-10H2,(H,28,29)(H,26,27,30)
InChIKeyYBAQNBSUJWKNNK-UHFFFAOYSA-N
MW438.39 g/mol
LogP4.44
Rot. Bonds5

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

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid (PubChem CID 16679032) has the molecular formula C23H16F2N2O5 and a molecular weight of 438.39 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid
PubChem CID16679032
Molecular FormulaC23H16F2N2O5
Molecular Weight438.39 g/mol
Exact Mass438.10
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)c1
InChIInChI=1S/C23H16F2N2O5/c24-23(25)31-17-8-7-15(12-18(17)32-23)22(9-10-22)21(30)27-19-6-2-5-16(26-19)13-3-1-4-14(11-13)20(28)29/h1-8,11-12H,9-10H2,(H,28,29)(H,26,27,30)
InChIKeyYBAQNBSUJWKNNK-UHFFFAOYSA-N
XLogP4.44
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 54.44
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]benzoic acid?
The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid (CID 16679032) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid is O=C(O)c1cccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)c1.
What is the InChIKey of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid?
The InChIKey is YBAQNBSUJWKNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O5/c24-23(25)31-17-8-7-15(12-18(17)32-23)22(9-10-22)21(30)27-19-6-2-5-16(26-19)13-3-1-4-14(11-13)20(28)29/h1-8,11-12H,9-10H2,(H,28,29)(H,26,27,30).
What are the key properties of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid?
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid has a molecular weight of 438.39 g/mol, XLogP of 4.44, 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]benzoic acid is sourced from PubChem (CID 16679032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).