4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate

C25H26Cl2F4N2O4 — CID 156566008

IUPAC4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c(C2CCC(F)(F)CC2)cn1.O=C(O)c1cc(Cl)c(C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C13H14ClF2NO2.C12H12ClF2NO2/c1-19-12(18)11-6-10(14)9(7-17-11)8-2-4-13(15,16)5-3-8;13-9-5-10(11(17)18)16-6-8(9)7-1-3-12(14,15)4-2-7/h6-8H,2-5H2,1H3;5-7H,1-4H2,(H,17,18)
InChIKeyXXMMJCWHMXKLBQ-UHFFFAOYSA-N
MW565.39 g/mol
LogP7.54
Rot. Bonds4

About 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate

4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate (PubChem CID 156566008) has the molecular formula C25H26Cl2F4N2O4 and a molecular weight of 565.39 g/mol. Its IUPAC name is 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate
PubChem CID156566008
Molecular FormulaC25H26Cl2F4N2O4
Molecular Weight565.39 g/mol
Exact Mass564.12
IUPAC Name4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c(C2CCC(F)(F)CC2)cn1.O=C(O)c1cc(Cl)c(C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C13H14ClF2NO2.C12H12ClF2NO2/c1-19-12(18)11-6-10(14)9(7-17-11)8-2-4-13(15,16)5-3-8;13-9-5-10(11(17)18)16-6-8(9)7-1-3-12(14,15)4-2-7/h6-8H,2-5H2,1H3;5-7H,1-4H2,(H,17,18)
InChIKeyXXMMJCWHMXKLBQ-UHFFFAOYSA-N
XLogP7.54
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.39
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate?
The IUPAC name of 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate (CID 156566008) is 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate.
What is the SMILES notation for 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate?
The canonical SMILES for 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate is COC(=O)c1cc(Cl)c(C2CCC(F)(F)CC2)cn1.O=C(O)c1cc(Cl)c(C2CCC(F)(F)CC2)cn1.
What is the InChIKey of 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate?
The InChIKey is XXMMJCWHMXKLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO2.C12H12ClF2NO2/c1-19-12(18)11-6-10(14)9(7-17-11)8-2-4-13(15,16)5-3-8;13-9-5-10(11(17)18)16-6-8(9)7-1-3-12(14,15)4-2-7/h6-8H,2-5H2,1H3;5-7H,1-4H2,(H,17,18).
What are the key properties of 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate?
4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate has a molecular weight of 565.39 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate is sourced from PubChem (CID 156566008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).