methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate

C14H10F2N2O4 — CID 22677492

IUPACmethyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2)OCO3)c(F)c(N)c1F
InChIInChI=1S/C14H10F2N2O4/c1-20-14(19)13-10(16)11(17)9(15)12(18-13)6-2-3-7-8(4-6)22-5-21-7/h2-4H,5H2,1H3,(H2,17,18)
InChIKeyQYLWQFDYMZHUOF-UHFFFAOYSA-N
MW308.24 g/mol
LogP2.12
Rot. Bonds2

About methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate

methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate (PubChem CID 22677492) has the molecular formula C14H10F2N2O4 and a molecular weight of 308.24 g/mol. Its IUPAC name is methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate
PubChem CID22677492
Molecular FormulaC14H10F2N2O4
Molecular Weight308.24 g/mol
Exact Mass308.06
IUPAC Namemethyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2)OCO3)c(F)c(N)c1F
InChIInChI=1S/C14H10F2N2O4/c1-20-14(19)13-10(16)11(17)9(15)12(18-13)6-2-3-7-8(4-6)22-5-21-7/h2-4H,5H2,1H3,(H2,17,18)
InChIKeyQYLWQFDYMZHUOF-UHFFFAOYSA-N
XLogP2.12
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate (CID 22677492) is methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate is COC(=O)c1nc(-c2ccc3c(c2)OCO3)c(F)c(N)c1F.
What is the InChIKey of methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate?
The InChIKey is QYLWQFDYMZHUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O4/c1-20-14(19)13-10(16)11(17)9(15)12(18-13)6-2-3-7-8(4-6)22-5-21-7/h2-4H,5H2,1H3,(H2,17,18).
What are the key properties of methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate?
methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate has a molecular weight of 308.24 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate is sourced from PubChem (CID 22677492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).