methyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate

C13H17F2N3O3 — CID 122449607

IUPACmethyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(OCC2CN(C)CC2(F)F)c1
InChIInChI=1S/C13H17F2N3O3/c1-18-5-9(13(14,15)7-18)6-21-10-3-8(12(19)20-2)4-17-11(10)16/h3-4,9H,5-7H2,1-2H3,(H2,16,17)
InChIKeyBPZCJBHFOPSEEU-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.03
Rot. Bonds4

About methyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate

methyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate (PubChem CID 122449607) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is methyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate
PubChem CID122449607
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Namemethyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(OCC2CN(C)CC2(F)F)c1
InChIInChI=1S/C13H17F2N3O3/c1-18-5-9(13(14,15)7-18)6-21-10-3-8(12(19)20-2)4-17-11(10)16/h3-4,9H,5-7H2,1-2H3,(H2,16,17)
InChIKeyBPZCJBHFOPSEEU-UHFFFAOYSA-N
XLogP1.03
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate (CID 122449607) is methyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate is COC(=O)c1cnc(N)c(OCC2CN(C)CC2(F)F)c1.
What is the InChIKey of methyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate?
The InChIKey is BPZCJBHFOPSEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-18-5-9(13(14,15)7-18)6-21-10-3-8(12(19)20-2)4-17-11(10)16/h3-4,9H,5-7H2,1-2H3,(H2,16,17).
What are the key properties of methyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate?
methyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate has a molecular weight of 301.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methoxy]pyridine-3-carboxylate is sourced from PubChem (CID 122449607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).