1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine

C26H30F2N6O — CID 123910152

IUPAC1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine
SMILESCCON=C(c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CCN(N4C=CN=CC4)C3)C2)cn1
InChIInChI=1S/C26H30F2N6O/c1-2-35-31-25(21-4-5-22(27)23(28)15-21)24-6-3-20(16-30-24)17-32-11-7-26(18-32)8-12-34(19-26)33-13-9-29-10-14-33/h3-6,9-10,13,15-16H,2,7-8,11-12,14,17-19H2,1H3
InChIKeyGMOUHJQERQEZQF-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.82
Rot. Bonds7

About 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine

1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine (PubChem CID 123910152) has the molecular formula C26H30F2N6O and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine
PubChem CID123910152
Molecular FormulaC26H30F2N6O
Molecular Weight480.56 g/mol
Exact Mass480.24
IUPAC Name1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine
SMILESCCON=C(c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CCN(N4C=CN=CC4)C3)C2)cn1
InChIInChI=1S/C26H30F2N6O/c1-2-35-31-25(21-4-5-22(27)23(28)15-21)24-6-3-20(16-30-24)17-32-11-7-26(18-32)8-12-34(19-26)33-13-9-29-10-14-33/h3-6,9-10,13,15-16H,2,7-8,11-12,14,17-19H2,1H3
InChIKeyGMOUHJQERQEZQF-UHFFFAOYSA-N
XLogP3.82
TPSA56.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine
CID 123802327
(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
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine
CID 44555909
1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrimidin-5-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine
CID 123693313
1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine
CID 123542705
(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
4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one
CID 123334474
5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide
CID 87251737
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2-methoxy-4-pyridinyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine
CID 44555961
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-ethylimidazo[1,2-a]pyridin-7-yl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine
CID 87242060
1-(3,4-difluorophenyl)-1-[5-[[2-(2,3-dimethylimidazo[1,2-a]pyridin-6-yl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]-N-ethoxymethanimine
CID 75068368
5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride
CID 87451494

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine (CID 123910152) is 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine is CCON=C(c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CCN(N4C=CN=CC4)C3)C2)cn1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine?
The InChIKey is GMOUHJQERQEZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O/c1-2-35-31-25(21-4-5-22(27)23(28)15-21)24-6-3-20(16-30-24)17-32-11-7-26(18-32)8-12-34(19-26)33-13-9-29-10-14-33/h3-6,9-10,13,15-16H,2,7-8,11-12,14,17-19H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine?
1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine has a molecular weight of 480.56 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine is sourced from PubChem (CID 123910152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).