3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate

C22H30F4N4O7 — CID 164993694

IUPAC3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate
SMILESCC(F)(F)CCO.COC(=O)c1ccc(=O)[nH]c1N.COC(=O)c1ccc(OCCC(C)(F)F)nc1N
InChIInChI=1S/C11H14F2N2O3.C7H8N2O3.C4H8F2O/c1-11(12,13)5-6-18-8-4-3-7(9(14)15-8)10(16)17-2;1-12-7(11)4-2-3-5(10)9-6(4)8;1-4(5,6)2-3-7/h3-4H,5-6H2,1-2H3,(H2,14,15);2-3H,1H3,(H3,8,9,10);7H,2-3H2,1H3
InChIKeyHFWGJGDZMSIWSW-UHFFFAOYSA-N
MW538.50 g/mol
LogP2.64
Rot. Bonds8

About 3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate

3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 164993694) has the molecular formula C22H30F4N4O7 and a molecular weight of 538.50 g/mol. Its IUPAC name is 3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate
PubChem CID164993694
Molecular FormulaC22H30F4N4O7
Molecular Weight538.50 g/mol
Exact Mass538.21
IUPAC Name3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate
SMILESCC(F)(F)CCO.COC(=O)c1ccc(=O)[nH]c1N.COC(=O)c1ccc(OCCC(C)(F)F)nc1N
InChIInChI=1S/C11H14F2N2O3.C7H8N2O3.C4H8F2O/c1-11(12,13)5-6-18-8-4-3-7(9(14)15-8)10(16)17-2;1-12-7(11)4-2-3-5(10)9-6(4)8;1-4(5,6)2-3-7/h3-4H,5-6H2,1-2H3,(H2,14,15);2-3H,1H3,(H3,8,9,10);7H,2-3H2,1H3
InChIKeyHFWGJGDZMSIWSW-UHFFFAOYSA-N
XLogP2.64
TPSA179.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of 3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate (CID 164993694) is 3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for 3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for 3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate is CC(F)(F)CCO.COC(=O)c1ccc(=O)[nH]c1N.COC(=O)c1ccc(OCCC(C)(F)F)nc1N.
What is the InChIKey of 3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is HFWGJGDZMSIWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3.C7H8N2O3.C4H8F2O/c1-11(12,13)5-6-18-8-4-3-7(9(14)15-8)10(16)17-2;1-12-7(11)4-2-3-5(10)9-6(4)8;1-4(5,6)2-3-7/h3-4H,5-6H2,1-2H3,(H2,14,15);2-3H,1H3,(H3,8,9,10);7H,2-3H2,1H3.
What are the key properties of 3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate?
3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 538.50 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-1-ol;methyl 2-amino-6-(3,3-difluorobutoxy)pyridine-3-carboxylate;methyl 2-amino-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 164993694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).