3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate

C25H28Cl2F4N2O6 — CID 159884825

IUPAC3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate
SMILESCCC1CC(F)(F)C1.COC(=O)c1ccc(O)c(Cl)n1.COC(=O)c1ccc(OCC2CC(F)(F)C2)c(Cl)n1
InChIInChI=1S/C12H12ClF2NO3.C7H6ClNO3.C6H10F2/c1-18-11(17)8-2-3-9(10(13)16-8)19-6-7-4-12(14,15)5-7;1-12-7(11)4-2-3-5(10)6(8)9-4;1-2-5-3-6(7,8)4-5/h2-3,7H,4-6H2,1H3;2-3,10H,1H3;5H,2-4H2,1H3
InChIKeyNTZNWPBBXUCFGH-UHFFFAOYSA-N
MW599.41 g/mol
LogP6.61
Rot. Bonds6

About 3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate

3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate (PubChem CID 159884825) has the molecular formula C25H28Cl2F4N2O6 and a molecular weight of 599.41 g/mol. Its IUPAC name is 3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate.

Molecular Properties

Compound Name3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate
PubChem CID159884825
Molecular FormulaC25H28Cl2F4N2O6
Molecular Weight599.41 g/mol
Exact Mass598.13
IUPAC Name3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate
SMILESCCC1CC(F)(F)C1.COC(=O)c1ccc(O)c(Cl)n1.COC(=O)c1ccc(OCC2CC(F)(F)C2)c(Cl)n1
InChIInChI=1S/C12H12ClF2NO3.C7H6ClNO3.C6H10F2/c1-18-11(17)8-2-3-9(10(13)16-8)19-6-7-4-12(14,15)5-7;1-12-7(11)4-2-3-5(10)6(8)9-4;1-2-5-3-6(7,8)4-5/h2-3,7H,4-6H2,1H3;2-3,10H,1H3;5H,2-4H2,1H3
InChIKeyNTZNWPBBXUCFGH-UHFFFAOYSA-N
XLogP6.61
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.41
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate?
The IUPAC name of 3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate (CID 159884825) is 3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate.
What is the SMILES notation for 3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate?
The canonical SMILES for 3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate is CCC1CC(F)(F)C1.COC(=O)c1ccc(O)c(Cl)n1.COC(=O)c1ccc(OCC2CC(F)(F)C2)c(Cl)n1.
What is the InChIKey of 3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate?
The InChIKey is NTZNWPBBXUCFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO3.C7H6ClNO3.C6H10F2/c1-18-11(17)8-2-3-9(10(13)16-8)19-6-7-4-12(14,15)5-7;1-12-7(11)4-2-3-5(10)6(8)9-4;1-2-5-3-6(7,8)4-5/h2-3,7H,4-6H2,1H3;2-3,10H,1H3;5H,2-4H2,1H3.
What are the key properties of 3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate?
3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate has a molecular weight of 599.41 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate is sourced from PubChem (CID 159884825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).