methyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate

C9H11F2N3O3 — CID 86664894

IUPACmethyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(N)c(N)nc1OCC(F)F
InChIInChI=1S/C9H11F2N3O3/c1-16-9(15)4-2-5(12)7(13)14-8(4)17-3-6(10)11/h2,6H,3,12H2,1H3,(H2,13,14)
InChIKeyIZMFIRGNVLGKGG-UHFFFAOYSA-N
MW247.20 g/mol
LogP0.68
Rot. Bonds4

About methyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate

methyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate (PubChem CID 86664894) has the molecular formula C9H11F2N3O3 and a molecular weight of 247.20 g/mol. Its IUPAC name is methyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate
PubChem CID86664894
Molecular FormulaC9H11F2N3O3
Molecular Weight247.20 g/mol
Exact Mass247.08
IUPAC Namemethyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(N)c(N)nc1OCC(F)F
InChIInChI=1S/C9H11F2N3O3/c1-16-9(15)4-2-5(12)7(13)14-8(4)17-3-6(10)11/h2,6H,3,12H2,1H3,(H2,13,14)
InChIKeyIZMFIRGNVLGKGG-UHFFFAOYSA-N
XLogP0.68
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate (CID 86664894) is methyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate is COC(=O)c1cc(N)c(N)nc1OCC(F)F.
What is the InChIKey of methyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate?
The InChIKey is IZMFIRGNVLGKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O3/c1-16-9(15)4-2-5(12)7(13)14-8(4)17-3-6(10)11/h2,6H,3,12H2,1H3,(H2,13,14).
What are the key properties of methyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate?
methyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate has a molecular weight of 247.20 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-diamino-2-(2,2-difluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 86664894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).