(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

C26H27F2N5O2 — CID 44555961

IUPAC(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
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2ccnc(OC)c2)C3)cn1
InChIInChI=1S/C26H27F2N5O2/c1-3-35-31-25(19-5-6-21(27)22(28)10-19)23-7-4-18(12-30-23)13-32-14-26(15-32)16-33(17-26)20-8-9-29-24(11-20)34-2/h4-12H,3,13-17H2,1-2H3/b31-25+
InChIKeyJRNLDUXZGINBQI-QCKNELIISA-N
MW479.53 g/mol
LogP3.87
Rot. Bonds8

About (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

(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 (PubChem CID 44555961) has the molecular formula C26H27F2N5O2 and a molecular weight of 479.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44555961
Molecular FormulaC26H27F2N5O2
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name(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
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2ccnc(OC)c2)C3)cn1
InChIInChI=1S/C26H27F2N5O2/c1-3-35-31-25(19-5-6-21(27)22(28)10-19)23-7-4-18(12-30-23)13-32-14-26(15-32)16-33(17-26)20-8-9-29-24(11-20)34-2/h4-12H,3,13-17H2,1-2H3/b31-25+
InChIKeyJRNLDUXZGINBQI-QCKNELIISA-N
XLogP3.87
TPSA63.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2ccnc(OC)c2)C3)cn1.
What is the InChIKey of (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?
The InChIKey is JRNLDUXZGINBQI-QCKNELIISA-N. The full InChI is InChI=1S/C26H27F2N5O2/c1-3-35-31-25(19-5-6-21(27)22(28)10-19)23-7-4-18(12-30-23)13-32-14-26(15-32)16-33(17-26)20-8-9-29-24(11-20)34-2/h4-12H,3,13-17H2,1-2H3/b31-25+.
What are the key properties of (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?
(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 has a molecular weight of 479.53 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44555961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).