(E)-1-(3,4-difluorophenyl)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine

C25H23F3N4O2 — CID 87616958

IUPAC(E)-1-(3,4-difluorophenyl)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine
SMILESCO/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)nc1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H23F3N4O2/c1-33-31-24(16-3-5-21(26)22(27)10-16)17-2-4-19(29-12-17)14-32-8-6-25(7-9-32)20-13-30-23(28)11-18(20)15-34-25/h2-5,10-13H,6-9,14-15H2,1H3/b31-24+
InChIKeySWCCAMAWSJCXTI-QFMPWRQOSA-N
MW468.48 g/mol
LogP4.31
Rot. Bonds5

About (E)-1-(3,4-difluorophenyl)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine

(E)-1-(3,4-difluorophenyl)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine (PubChem CID 87616958) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is (E)-1-(3,4-difluorophenyl)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-(3,4-difluorophenyl)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine
PubChem CID87616958
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name(E)-1-(3,4-difluorophenyl)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine
SMILESCO/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)nc1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H23F3N4O2/c1-33-31-24(16-3-5-21(26)22(27)10-16)17-2-4-19(29-12-17)14-32-8-6-25(7-9-32)20-13-30-23(28)11-18(20)15-34-25/h2-5,10-13H,6-9,14-15H2,1H3/b31-24+
InChIKeySWCCAMAWSJCXTI-QFMPWRQOSA-N
XLogP4.31
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine?
The IUPAC name of (E)-1-(3,4-difluorophenyl)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine (CID 87616958) is (E)-1-(3,4-difluorophenyl)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-(3,4-difluorophenyl)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-(3,4-difluorophenyl)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine is CO/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)nc1)c1ccc(F)c(F)c1.
What is the InChIKey of (E)-1-(3,4-difluorophenyl)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine?
The InChIKey is SWCCAMAWSJCXTI-QFMPWRQOSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-33-31-24(16-3-5-21(26)22(27)10-16)17-2-4-19(29-12-17)14-32-8-6-25(7-9-32)20-13-30-23(28)11-18(20)15-34-25/h2-5,10-13H,6-9,14-15H2,1H3/b31-24+.
What are the key properties of (E)-1-(3,4-difluorophenyl)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine?
(E)-1-(3,4-difluorophenyl)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine has a molecular weight of 468.48 g/mol, XLogP of 4.31, 5 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)-1-[6-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-3-pyridinyl]-N-methoxymethanimine is sourced from PubChem (CID 87616958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).