4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate

C23H24Cl2F4N4O4 — CID 156565923

IUPAC4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c(N2CCC(F)(F)CC2)cn1.O=C(O)c1cc(Cl)c(N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C12H13ClF2N2O2.C11H11ClF2N2O2/c1-19-11(18)9-6-8(13)10(7-16-9)17-4-2-12(14,15)3-5-17;12-7-5-8(10(17)18)15-6-9(7)16-3-1-11(13,14)2-4-16/h6-7H,2-5H2,1H3;5-6H,1-4H2,(H,17,18)
InChIKeyDCHCPMYCVSYKPJ-UHFFFAOYSA-N
MW567.37 g/mol
LogP5.43
Rot. Bonds4

About 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate

4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate (PubChem CID 156565923) has the molecular formula C23H24Cl2F4N4O4 and a molecular weight of 567.37 g/mol. Its IUPAC name is 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate
PubChem CID156565923
Molecular FormulaC23H24Cl2F4N4O4
Molecular Weight567.37 g/mol
Exact Mass566.11
IUPAC Name4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c(N2CCC(F)(F)CC2)cn1.O=C(O)c1cc(Cl)c(N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C12H13ClF2N2O2.C11H11ClF2N2O2/c1-19-11(18)9-6-8(13)10(7-16-9)17-4-2-12(14,15)3-5-17;12-7-5-8(10(17)18)15-6-9(7)16-3-1-11(13,14)2-4-16/h6-7H,2-5H2,1H3;5-6H,1-4H2,(H,17,18)
InChIKeyDCHCPMYCVSYKPJ-UHFFFAOYSA-N
XLogP5.43
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.37
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate?
The IUPAC name of 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate (CID 156565923) is 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate?
The canonical SMILES for 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate is COC(=O)c1cc(Cl)c(N2CCC(F)(F)CC2)cn1.O=C(O)c1cc(Cl)c(N2CCC(F)(F)CC2)cn1.
What is the InChIKey of 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate?
The InChIKey is DCHCPMYCVSYKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O2.C11H11ClF2N2O2/c1-19-11(18)9-6-8(13)10(7-16-9)17-4-2-12(14,15)3-5-17;12-7-5-8(10(17)18)15-6-9(7)16-3-1-11(13,14)2-4-16/h6-7H,2-5H2,1H3;5-6H,1-4H2,(H,17,18).
What are the key properties of 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate?
4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate has a molecular weight of 567.37 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluoropiperidin-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 156565923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).