methyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate

C22H33F2N3O3 — CID 90202616

IUPACmethyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate
SMILESCCCCCC(CC(=O)OC)NCc1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C22H33F2N3O3/c1-3-4-5-6-17(11-20(28)29-2)25-12-18-9-10-19(27-14-22(23,24)15-27)21(26-18)30-13-16-7-8-16/h9-10,16-17,25H,3-8,11-15H2,1-2H3
InChIKeyOGOHWVIGFXQMIN-UHFFFAOYSA-N
MW425.52 g/mol
LogP3.93
Rot. Bonds13

About methyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate

methyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate (PubChem CID 90202616) has the molecular formula C22H33F2N3O3 and a molecular weight of 425.52 g/mol. Its IUPAC name is methyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate.

Molecular Properties

Compound Namemethyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate
PubChem CID90202616
Molecular FormulaC22H33F2N3O3
Molecular Weight425.52 g/mol
Exact Mass425.25
IUPAC Namemethyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate
SMILESCCCCCC(CC(=O)OC)NCc1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C22H33F2N3O3/c1-3-4-5-6-17(11-20(28)29-2)25-12-18-9-10-19(27-14-22(23,24)15-27)21(26-18)30-13-16-7-8-16/h9-10,16-17,25H,3-8,11-15H2,1-2H3
InChIKeyOGOHWVIGFXQMIN-UHFFFAOYSA-N
XLogP3.93
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate 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 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate?
The IUPAC name of methyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate (CID 90202616) is methyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate.
What is the SMILES notation for methyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate?
The canonical SMILES for methyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate is CCCCCC(CC(=O)OC)NCc1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1.
What is the InChIKey of methyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate?
The InChIKey is OGOHWVIGFXQMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N3O3/c1-3-4-5-6-17(11-20(28)29-2)25-12-18-9-10-19(27-14-22(23,24)15-27)21(26-18)30-13-16-7-8-16/h9-10,16-17,25H,3-8,11-15H2,1-2H3.
What are the key properties of methyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate?
methyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate has a molecular weight of 425.52 g/mol, XLogP of 3.93, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methylamino]octanoate is sourced from PubChem (CID 90202616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).