(Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine

C20H20F2N4O — CID 166490581

IUPAC(Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine
SMILES[H]/N=C(C(=C(/C)N)/c1cc(F)c(N2CC3(COC3)C2)c(F)c1)\c1ccncc1
InChIInChI=1S/C20H20F2N4O/c1-12(23)17(18(24)13-2-4-25-5-3-13)14-6-15(21)19(16(22)7-14)26-8-20(9-26)10-27-11-20/h2-7,24H,8-11,23H2,1H3/b17-12-,24-18+
InChIKeyNJOIIXLFYMANFA-VWSKUHLBSA-N
MW370.40 g/mol
LogP2.95
Rot. Bonds4

About (Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine

(Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine (PubChem CID 166490581) has the molecular formula C20H20F2N4O and a molecular weight of 370.40 g/mol. Its IUPAC name is (Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine.

Molecular Properties

Compound Name(Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine
PubChem CID166490581
Molecular FormulaC20H20F2N4O
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name(Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine
SMILES[H]/N=C(C(=C(/C)N)/c1cc(F)c(N2CC3(COC3)C2)c(F)c1)\c1ccncc1
InChIInChI=1S/C20H20F2N4O/c1-12(23)17(18(24)13-2-4-25-5-3-13)14-6-15(21)19(16(22)7-14)26-8-20(9-26)10-27-11-20/h2-7,24H,8-11,23H2,1H3/b17-12-,24-18+
InChIKeyNJOIIXLFYMANFA-VWSKUHLBSA-N
XLogP2.95
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine with MolForge

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Related Compounds

(Z)-4-imino-4-(4-methylphenyl)-3-pyridin-4-ylbut-2-en-2-amine
CID 143044800
(Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine
CID 166490611
4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile
CID 166490674
6-(5-deuteriopyrimidin-2-yl)-2-oxa-6-azaspiro[3.3]heptane
CID 175849262
2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-amine
CID 166532350
1-(4-fluorophenyl)-2-imino-2-pyridin-4-ylethanone
CID 89234992
3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126495773
7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 145203131
3,5-difluoro-4-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 81293618
4-(4-tert-butylpiperidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81285537
3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
CID 81294670
4-(2-ethylimidazol-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81293852

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine?
The IUPAC name of (Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine (CID 166490581) is (Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine.
What is the SMILES notation for (Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine?
The canonical SMILES for (Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine is [H]/N=C(C(=C(/C)N)/c1cc(F)c(N2CC3(COC3)C2)c(F)c1)\c1ccncc1.
What is the InChIKey of (Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine?
The InChIKey is NJOIIXLFYMANFA-VWSKUHLBSA-N. The full InChI is InChI=1S/C20H20F2N4O/c1-12(23)17(18(24)13-2-4-25-5-3-13)14-6-15(21)19(16(22)7-14)26-8-20(9-26)10-27-11-20/h2-7,24H,8-11,23H2,1H3/b17-12-,24-18+.
What are the key properties of (Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine?
(Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine has a molecular weight of 370.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4-imino-4-pyridin-4-ylbut-2-en-2-amine is sourced from PubChem (CID 166490581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).