(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine

C26H26F3N5O — CID 44555859

IUPAC(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC3(C2)CN(c2ccc(F)nc2)C3)cn1
InChIInChI=1S/C26H26F3N5O/c1-2-35-32-25(19-4-6-21(27)22(28)11-19)23-7-3-18(12-30-23)14-33-10-9-26(15-33)16-34(17-26)20-5-8-24(29)31-13-20/h3-8,11-13H,2,9-10,14-17H2,1H3/b32-25+
InChIKeyLAARUZREJRIKKS-WGPBWIAQSA-N
MW481.52 g/mol
LogP4.40
Rot. Bonds7

About (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine

(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine (PubChem CID 44555859) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine.

Molecular Properties

Compound Name(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine
PubChem CID44555859
Molecular FormulaC26H26F3N5O
Molecular Weight481.52 g/mol
Exact Mass481.21
IUPAC Name(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC3(C2)CN(c2ccc(F)nc2)C3)cn1
InChIInChI=1S/C26H26F3N5O/c1-2-35-32-25(19-4-6-21(27)22(28)11-19)23-7-3-18(12-30-23)14-33-10-9-26(15-33)16-34(17-26)20-5-8-24(29)31-13-20/h3-8,11-13H,2,9-10,14-17H2,1H3/b32-25+
InChIKeyLAARUZREJRIKKS-WGPBWIAQSA-N
XLogP4.40
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine?
The IUPAC name of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine (CID 44555859) is (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine.
What is the SMILES notation for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine?
The canonical SMILES for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine is CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC3(C2)CN(c2ccc(F)nc2)C3)cn1.
What is the InChIKey of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine?
The InChIKey is LAARUZREJRIKKS-WGPBWIAQSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-2-35-32-25(19-4-6-21(27)22(28)11-19)23-7-3-18(12-30-23)14-33-10-9-26(15-33)16-34(17-26)20-5-8-24(29)31-13-20/h3-8,11-13H,2,9-10,14-17H2,1H3/b32-25+.
What are the key properties of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine?
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine has a molecular weight of 481.52 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine is sourced from PubChem (CID 44555859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).