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

C24H18F2N2O6 — CID 59165949

IUPAC4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid
SMILESCOc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H18F2N2O6/c1-32-17-8-9-19(27-20(17)13-2-4-14(5-3-13)21(29)30)28-22(31)23(10-11-23)15-6-7-16-18(12-15)34-24(25,26)33-16/h2-9,12H,10-11H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyVHDNQXJGUUSHMP-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.45
Rot. Bonds6

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

4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid (PubChem CID 59165949) has the molecular formula C24H18F2N2O6 and a molecular weight of 468.41 g/mol. Its IUPAC name is 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid
PubChem CID59165949
Molecular FormulaC24H18F2N2O6
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid
SMILESCOc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H18F2N2O6/c1-32-17-8-9-19(27-20(17)13-2-4-14(5-3-13)21(29)30)28-22(31)23(10-11-23)15-6-7-16-18(12-15)34-24(25,26)33-16/h2-9,12H,10-11H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyVHDNQXJGUUSHMP-UHFFFAOYSA-N
XLogP4.45
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-3-methoxy-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid (CID 59165949) is 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid is COc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid?
The InChIKey is VHDNQXJGUUSHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O6/c1-32-17-8-9-19(27-20(17)13-2-4-14(5-3-13)21(29)30)28-22(31)23(10-11-23)15-6-7-16-18(12-15)34-24(25,26)33-16/h2-9,12H,10-11H2,1H3,(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]-3-methoxy-2-pyridinyl]benzoic acid?
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid has a molecular weight of 468.41 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-methoxy-2-pyridinyl]benzoic acid is sourced from PubChem (CID 59165949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).