(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine

C25H25F2N5O2 — CID 24890688

IUPAC(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ncc(CN2CCC3(CC2)OCc2ccncc23)cn1
InChIInChI=1S/C25H25F2N5O2/c1-2-34-31-23(18-3-4-21(26)22(27)11-18)24-29-12-17(13-30-24)15-32-9-6-25(7-10-32)20-14-28-8-5-19(20)16-33-25/h3-5,8,11-14H,2,6-7,9-10,15-16H2,1H3/b31-23+
InChIKeyIEWHIHCLKYAGEF-UQRQXUALSA-N
MW465.50 g/mol
LogP3.96
Rot. Bonds6

About (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine

(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine (PubChem CID 24890688) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine
PubChem CID24890688
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ncc(CN2CCC3(CC2)OCc2ccncc23)cn1
InChIInChI=1S/C25H25F2N5O2/c1-2-34-31-23(18-3-4-21(26)22(27)11-18)24-29-12-17(13-30-24)15-32-9-6-25(7-10-32)20-14-28-8-5-19(20)16-33-25/h3-5,8,11-14H,2,6-7,9-10,15-16H2,1H3/b31-23+
InChIKeyIEWHIHCLKYAGEF-UQRQXUALSA-N
XLogP3.96
TPSA72.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.96
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-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine?
The IUPAC name of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine (CID 24890688) is (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine.
What is the SMILES notation for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine?
The canonical SMILES for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine is CCO/N=C(\c1ccc(F)c(F)c1)c1ncc(CN2CCC3(CC2)OCc2ccncc23)cn1.
What is the InChIKey of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine?
The InChIKey is IEWHIHCLKYAGEF-UQRQXUALSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-2-34-31-23(18-3-4-21(26)22(27)11-18)24-29-12-17(13-30-24)15-32-9-6-25(7-10-32)20-14-28-8-5-19(20)16-33-25/h3-5,8,11-14H,2,6-7,9-10,15-16H2,1H3/b31-23+.
What are the key properties of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine?
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine has a molecular weight of 465.50 g/mol, XLogP of 3.96, 6 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-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)pyrimidin-2-yl]methanimine is sourced from PubChem (CID 24890688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).