(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

C25H25F2N5O — CID 44555909

IUPAC(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
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2ccncc2)C3)cn1
InChIInChI=1S/C25H25F2N5O/c1-2-33-30-24(19-4-5-21(26)22(27)11-19)23-6-3-18(12-29-23)13-31-14-25(15-31)16-32(17-25)20-7-9-28-10-8-20/h3-12H,2,13-17H2,1H3/b30-24+
InChIKeyJAEFWHZTENLFJP-BGABXYSRSA-N
MW449.51 g/mol
LogP3.87
Rot. Bonds7

About (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

(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 (PubChem CID 44555909) has the molecular formula C25H25F2N5O and a molecular weight of 449.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44555909
Molecular FormulaC25H25F2N5O
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(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
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2ccncc2)C3)cn1
InChIInChI=1S/C25H25F2N5O/c1-2-33-30-24(19-4-5-21(26)22(27)11-19)23-6-3-18(12-29-23)13-31-14-25(15-31)16-32(17-25)20-7-9-28-10-8-20/h3-12H,2,13-17H2,1H3/b30-24+
InChIKeyJAEFWHZTENLFJP-BGABXYSRSA-N
XLogP3.87
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pyridin-4-yl-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-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine (CID 44555909) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2ccncc2)C3)cn1.
What is the InChIKey of (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?
The InChIKey is JAEFWHZTENLFJP-BGABXYSRSA-N. The full InChI is InChI=1S/C25H25F2N5O/c1-2-33-30-24(19-4-5-21(26)22(27)11-19)23-6-3-18(12-29-23)13-31-14-25(15-31)16-32(17-25)20-7-9-28-10-8-20/h3-12H,2,13-17H2,1H3/b30-24+.
What are the key properties of (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?
(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 has a molecular weight of 449.51 g/mol, XLogP of 3.87, 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-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine is sourced from PubChem (CID 44555909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).