(E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine

C27H27F3N4O2 — CID 24890864

IUPAC(E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine
SMILESCC(c1ccc(/C(=N/OCCF)c2ccc(F)c(F)c2)nc1)N1CCC2(CC1)OCc1ccncc12
InChIInChI=1S/C27H27F3N4O2/c1-18(34-11-7-27(8-12-34)22-16-31-10-6-21(22)17-35-27)20-3-5-25(32-15-20)26(33-36-13-9-28)19-2-4-23(29)24(30)14-19/h2-6,10,14-16,18H,7-9,11-13,17H2,1H3/b33-26+
InChIKeyCULQTBGLEYVDTH-MHTZHOPKSA-N
MW496.53 g/mol
LogP5.08
Rot. Bonds7

About (E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine

(E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine (PubChem CID 24890864) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is (E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine.

Molecular Properties

Compound Name(E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine
PubChem CID24890864
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Name(E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine
SMILESCC(c1ccc(/C(=N/OCCF)c2ccc(F)c(F)c2)nc1)N1CCC2(CC1)OCc1ccncc12
InChIInChI=1S/C27H27F3N4O2/c1-18(34-11-7-27(8-12-34)22-16-31-10-6-21(22)17-35-27)20-3-5-25(32-15-20)26(33-36-13-9-28)19-2-4-23(29)24(30)14-19/h2-6,10,14-16,18H,7-9,11-13,17H2,1H3/b33-26+
InChIKeyCULQTBGLEYVDTH-MHTZHOPKSA-N
XLogP5.08
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine?
The IUPAC name of (E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine (CID 24890864) is (E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine.
What is the SMILES notation for (E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine?
The canonical SMILES for (E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine is CC(c1ccc(/C(=N/OCCF)c2ccc(F)c(F)c2)nc1)N1CCC2(CC1)OCc1ccncc12.
What is the InChIKey of (E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine?
The InChIKey is CULQTBGLEYVDTH-MHTZHOPKSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-18(34-11-7-27(8-12-34)22-16-31-10-6-21(22)17-35-27)20-3-5-25(32-15-20)26(33-36-13-9-28)19-2-4-23(29)24(30)14-19/h2-6,10,14-16,18H,7-9,11-13,17H2,1H3/b33-26+.
What are the key properties of (E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine?
(E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine has a molecular weight of 496.53 g/mol, XLogP of 5.08, 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-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine is sourced from PubChem (CID 24890864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).