2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine

C25H36F2N2O3 — CID 134488972

IUPAC2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine
SMILESCC(C)(C)OC1CC(OC2CCN(c3ccnc(C#CC(F)(F)OC(C)(C)C)c3)CC2)C1
InChIInChI=1S/C25H36F2N2O3/c1-23(2,3)31-22-16-21(17-22)30-20-9-13-29(14-10-20)19-8-12-28-18(15-19)7-11-25(26,27)32-24(4,5)6/h8,12,15,20-22H,9-10,13-14,16-17H2,1-6H3
InChIKeyUDBPBGRVUGXEPZ-UHFFFAOYSA-N
MW450.57 g/mol
LogP5.17
Rot. Bonds5

About 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine

2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine (PubChem CID 134488972) has the molecular formula C25H36F2N2O3 and a molecular weight of 450.57 g/mol. Its IUPAC name is 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine.

Molecular Properties

Compound Name2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine
PubChem CID134488972
Molecular FormulaC25H36F2N2O3
Molecular Weight450.57 g/mol
Exact Mass450.27
IUPAC Name2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine
SMILESCC(C)(C)OC1CC(OC2CCN(c3ccnc(C#CC(F)(F)OC(C)(C)C)c3)CC2)C1
InChIInChI=1S/C25H36F2N2O3/c1-23(2,3)31-22-16-21(17-22)30-20-9-13-29(14-10-20)19-8-12-28-18(15-19)7-11-25(26,27)32-24(4,5)6/h8,12,15,20-22H,9-10,13-14,16-17H2,1-6H3
InChIKeyUDBPBGRVUGXEPZ-UHFFFAOYSA-N
XLogP5.17
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine 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 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine?
The IUPAC name of 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine (CID 134488972) is 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine.
What is the SMILES notation for 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine?
The canonical SMILES for 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine is CC(C)(C)OC1CC(OC2CCN(c3ccnc(C#CC(F)(F)OC(C)(C)C)c3)CC2)C1.
What is the InChIKey of 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine?
The InChIKey is UDBPBGRVUGXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N2O3/c1-23(2,3)31-22-16-21(17-22)30-20-9-13-29(14-10-20)19-8-12-28-18(15-19)7-11-25(26,27)32-24(4,5)6/h8,12,15,20-22H,9-10,13-14,16-17H2,1-6H3.
What are the key properties of 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine?
2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine has a molecular weight of 450.57 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine is sourced from PubChem (CID 134488972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).