methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate

C13H15ClF2N2O2 — CID 139300084

IUPACmethyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(NC2CCC(F)(F)CC2)c1
InChIInChI=1S/C13H15ClF2N2O2/c1-20-12(19)8-6-10(14)18-11(7-8)17-9-2-4-13(15,16)5-3-9/h6-7,9H,2-5H2,1H3,(H,17,18)
InChIKeySMDZVCIEPQXZEJ-UHFFFAOYSA-N
MW304.72 g/mol
LogP3.51
Rot. Bonds3

About methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate

methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate (PubChem CID 139300084) has the molecular formula C13H15ClF2N2O2 and a molecular weight of 304.72 g/mol. Its IUPAC name is methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate
PubChem CID139300084
Molecular FormulaC13H15ClF2N2O2
Molecular Weight304.72 g/mol
Exact Mass304.08
IUPAC Namemethyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(NC2CCC(F)(F)CC2)c1
InChIInChI=1S/C13H15ClF2N2O2/c1-20-12(19)8-6-10(14)18-11(7-8)17-9-2-4-13(15,16)5-3-9/h6-7,9H,2-5H2,1H3,(H,17,18)
InChIKeySMDZVCIEPQXZEJ-UHFFFAOYSA-N
XLogP3.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.72
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate (CID 139300084) is methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate is COC(=O)c1cc(Cl)nc(NC2CCC(F)(F)CC2)c1.
What is the InChIKey of methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate?
The InChIKey is SMDZVCIEPQXZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2N2O2/c1-20-12(19)8-6-10(14)18-11(7-8)17-9-2-4-13(15,16)5-3-9/h6-7,9H,2-5H2,1H3,(H,17,18).
What are the key properties of methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate?
methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate has a molecular weight of 304.72 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyridine-4-carboxylate is sourced from PubChem (CID 139300084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).