methyl 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate

C12H15F2N3O3 — CID 118882145

IUPACmethyl 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(OCC2CNCC2(F)F)c1
InChIInChI=1S/C12H15F2N3O3/c1-19-11(18)7-2-9(10(15)17-3-7)20-5-8-4-16-6-12(8,13)14/h2-3,8,16H,4-6H2,1H3,(H2,15,17)
InChIKeyIMKQOXKCBLYKAO-UHFFFAOYSA-N
MW287.27 g/mol
LogP0.68
Rot. Bonds4

About methyl 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate

methyl 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate (PubChem CID 118882145) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is methyl 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate
PubChem CID118882145
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Namemethyl 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(OCC2CNCC2(F)F)c1
InChIInChI=1S/C12H15F2N3O3/c1-19-11(18)7-2-9(10(15)17-3-7)20-5-8-4-16-6-12(8,13)14/h2-3,8,16H,4-6H2,1H3,(H2,15,17)
InChIKeyIMKQOXKCBLYKAO-UHFFFAOYSA-N
XLogP0.68
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
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 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate (CID 118882145) is methyl 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate is COC(=O)c1cnc(N)c(OCC2CNCC2(F)F)c1.
What is the InChIKey of methyl 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate?
The InChIKey is IMKQOXKCBLYKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c1-19-11(18)7-2-9(10(15)17-3-7)20-5-8-4-16-6-12(8,13)14/h2-3,8,16H,4-6H2,1H3,(H2,15,17).
What are the key properties of methyl 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate?
methyl 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate has a molecular weight of 287.27 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 6-amino-5-[(4,4-difluoropyrrolidin-3-yl)methoxy]pyridine-3-carboxylate is sourced from PubChem (CID 118882145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).