4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one

C25H25F2N5O2 — CID 123334474

IUPAC4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one
SMILESCCON=C(c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2cc[nH]c(=O)c2)C3)cn1
InChIInChI=1S/C25H25F2N5O2/c1-2-34-30-24(18-4-5-20(26)21(27)9-18)22-6-3-17(11-29-22)12-31-13-25(14-31)15-32(16-25)19-7-8-28-23(33)10-19/h3-11H,2,12-16H2,1H3,(H,28,33)
InChIKeyUTXOFZCQKZGCMY-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.16
Rot. Bonds7

About 4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one

4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one (PubChem CID 123334474) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one
PubChem CID123334474
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one
SMILESCCON=C(c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2cc[nH]c(=O)c2)C3)cn1
InChIInChI=1S/C25H25F2N5O2/c1-2-34-30-24(18-4-5-20(26)21(27)9-18)22-6-3-17(11-29-22)12-31-13-25(14-31)15-32(16-25)19-7-8-28-23(33)10-19/h3-11H,2,12-16H2,1H3,(H,28,33)
InChIKeyUTXOFZCQKZGCMY-UHFFFAOYSA-N
XLogP3.16
TPSA73.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
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'}

Analyze 4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one with MolForge

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Related Compounds

(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine
CID 87242049
(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
1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrimidin-5-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine
CID 123693313
1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine
CID 123542705
(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
5-[6-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide
CID 87251737
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-ethylimidazo[1,2-a]pyridin-7-yl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine
CID 87242060
1-(3,4-difluorophenyl)-1-[5-[[2-(2,3-dimethylimidazo[1,2-a]pyridin-6-yl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]-N-ethoxymethanimine
CID 75068368
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine
CID 44555859
1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine
CID 123802327
1-[[(3,4-difluorophenyl)-[5-[(2-imidazo[1,2-a]pyridin-7-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methylidene]amino]oxy-2-methylpropan-2-ol
CID 75068329
1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(2H-pyrazin-1-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-pyridinyl]methanimine
CID 123910152

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one (CID 123334474) is 4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one is CCON=C(c1ccc(F)c(F)c1)c1ccc(CN2CC3(C2)CN(c2cc[nH]c(=O)c2)C3)cn1.
What is the InChIKey of 4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one?
The InChIKey is UTXOFZCQKZGCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-2-34-30-24(18-4-5-20(26)21(27)9-18)22-6-3-17(11-29-22)12-31-13-25(14-31)15-32(16-25)19-7-8-28-23(33)10-19/h3-11H,2,12-16H2,1H3,(H,28,33).
What are the key properties of 4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one?
4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one has a molecular weight of 465.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 123334474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).