methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate

C17H22F2N2O2 — CID 146525996

IUPACmethyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C2CCC2)nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C17H22F2N2O2/c1-23-16(22)13-6-7-14(12-4-2-5-12)20-15(13)21-10-3-8-17(18,19)9-11-21/h6-7,12H,2-5,8-11H2,1H3
InChIKeyFAZQNSGVYZQHNG-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.76
Rot. Bonds3

About methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate

methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate (PubChem CID 146525996) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
PubChem CID146525996
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namemethyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C2CCC2)nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C17H22F2N2O2/c1-23-16(22)13-6-7-14(12-4-2-5-12)20-15(13)21-10-3-8-17(18,19)9-11-21/h6-7,12H,2-5,8-11H2,1H3
InChIKeyFAZQNSGVYZQHNG-UHFFFAOYSA-N
XLogP3.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate (CID 146525996) is methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate is COC(=O)c1ccc(C2CCC2)nc1N1CCCC(F)(F)CC1.
What is the InChIKey of methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate?
The InChIKey is FAZQNSGVYZQHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-23-16(22)13-6-7-14(12-4-2-5-12)20-15(13)21-10-3-8-17(18,19)9-11-21/h6-7,12H,2-5,8-11H2,1H3.
What are the key properties of methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate?
methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate has a molecular weight of 324.37 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 146525996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).