(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine

C26H25F3N4O — CID 87242049

IUPAC(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2cccc(F)c2)C3)cn1
InChIInChI=1S/C26H25F3N4O/c1-2-34-31-25(19-7-8-22(28)23(29)10-19)24-9-6-18(12-30-24)13-32-14-26(15-32)16-33(17-26)21-5-3-4-20(27)11-21/h3-12H,2,13-17H2,1H3/b31-25+
InChIKeyRYSSUGRWWIENGA-QCKNELIISA-N
MW466.51 g/mol
LogP4.61
Rot. Bonds7

About (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine

(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine (PubChem CID 87242049) has the molecular formula C26H25F3N4O and a molecular weight of 466.51 g/mol. Its IUPAC name is (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine.

Molecular Properties

Compound Name(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine
PubChem CID87242049
Molecular FormulaC26H25F3N4O
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2cccc(F)c2)C3)cn1
InChIInChI=1S/C26H25F3N4O/c1-2-34-31-25(19-7-8-22(28)23(29)10-19)24-9-6-18(12-30-24)13-32-14-26(15-32)16-33(17-26)21-5-3-4-20(27)11-21/h3-12H,2,13-17H2,1H3/b31-25+
InChIKeyRYSSUGRWWIENGA-QCKNELIISA-N
XLogP4.61
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine 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 (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine?
The IUPAC name of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine (CID 87242049) is (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine.
What is the SMILES notation for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine?
The canonical SMILES for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine is CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2cccc(F)c2)C3)cn1.
What is the InChIKey of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine?
The InChIKey is RYSSUGRWWIENGA-QCKNELIISA-N. The full InChI is InChI=1S/C26H25F3N4O/c1-2-34-31-25(19-7-8-22(28)23(29)10-19)24-9-6-18(12-30-24)13-32-14-26(15-32)16-33(17-26)21-5-3-4-20(27)11-21/h3-12H,2,13-17H2,1H3/b31-25+.
What are the key properties of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine?
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine has a molecular weight of 466.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine is sourced from PubChem (CID 87242049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).