methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate

C28H32F4N2O6 — CID 156565865

IUPACmethyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate
SMILESCOC(=O)c1cc(OC)c(C2=CCC(F)(F)CC2)cn1.COC(=O)c1cc(OC)c(C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C14H17F2NO3.C14H15F2NO3/c2*1-19-12-7-11(13(18)20-2)17-8-10(12)9-3-5-14(15,16)6-4-9/h7-9H,3-6H2,1-2H3;3,7-8H,4-6H2,1-2H3
InChIKeyNQUOHGCUOYKRKG-UHFFFAOYSA-N
MW568.56 g/mol
LogP6.25
Rot. Bonds6

About methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate

methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate (PubChem CID 156565865) has the molecular formula C28H32F4N2O6 and a molecular weight of 568.56 g/mol. Its IUPAC name is methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate
PubChem CID156565865
Molecular FormulaC28H32F4N2O6
Molecular Weight568.56 g/mol
Exact Mass568.22
IUPAC Namemethyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate
SMILESCOC(=O)c1cc(OC)c(C2=CCC(F)(F)CC2)cn1.COC(=O)c1cc(OC)c(C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C14H17F2NO3.C14H15F2NO3/c2*1-19-12-7-11(13(18)20-2)17-8-10(12)9-3-5-14(15,16)6-4-9/h7-9H,3-6H2,1-2H3;3,7-8H,4-6H2,1-2H3
InChIKeyNQUOHGCUOYKRKG-UHFFFAOYSA-N
XLogP6.25
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate?
The IUPAC name of methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate (CID 156565865) is methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate?
The canonical SMILES for methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate is COC(=O)c1cc(OC)c(C2=CCC(F)(F)CC2)cn1.COC(=O)c1cc(OC)c(C2CCC(F)(F)CC2)cn1.
What is the InChIKey of methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate?
The InChIKey is NQUOHGCUOYKRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3.C14H15F2NO3/c2*1-19-12-7-11(13(18)20-2)17-8-10(12)9-3-5-14(15,16)6-4-9/h7-9H,3-6H2,1-2H3;3,7-8H,4-6H2,1-2H3.
What are the key properties of methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate?
methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate has a molecular weight of 568.56 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate is sourced from PubChem (CID 156565865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).