2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite

C26H35FN6O2 — CID 177153045

IUPAC2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite
SMILESC=NC(/C=C(\NCCOCCNC)c1cc(-c2cc(C3CC3)cnn2)ccc1C)=N/C(C)COF
InChIInChI=1S/C26H35FN6O2/c1-18-5-6-21(24-14-22(16-31-33-24)20-7-8-20)13-23(18)25(30-10-12-34-11-9-28-3)15-26(29-4)32-19(2)17-35-27/h5-6,13-16,19-20,28,30H,4,7-12,17H2,1-3H3/b25-15-,32-26+
InChIKeySUWPJUSNCLREHU-OAAOOBIDSA-N
MW482.60 g/mol
LogP3.88
Rot. Bonds14

About 2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite

2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite (PubChem CID 177153045) has the molecular formula C26H35FN6O2 and a molecular weight of 482.60 g/mol. Its IUPAC name is 2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite.

Molecular Properties

Compound Name2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite
PubChem CID177153045
Molecular FormulaC26H35FN6O2
Molecular Weight482.60 g/mol
Exact Mass482.28
IUPAC Name2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite
SMILESC=NC(/C=C(\NCCOCCNC)c1cc(-c2cc(C3CC3)cnn2)ccc1C)=N/C(C)COF
InChIInChI=1S/C26H35FN6O2/c1-18-5-6-21(24-14-22(16-31-33-24)20-7-8-20)13-23(18)25(30-10-12-34-11-9-28-3)15-26(29-4)32-19(2)17-35-27/h5-6,13-16,19-20,28,30H,4,7-12,17H2,1-3H3/b25-15-,32-26+
InChIKeySUWPJUSNCLREHU-OAAOOBIDSA-N
XLogP3.88
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite?
The IUPAC name of 2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite (CID 177153045) is 2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite.
What is the SMILES notation for 2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite?
The canonical SMILES for 2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite is C=NC(/C=C(\NCCOCCNC)c1cc(-c2cc(C3CC3)cnn2)ccc1C)=N/C(C)COF.
What is the InChIKey of 2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite?
The InChIKey is SUWPJUSNCLREHU-OAAOOBIDSA-N. The full InChI is InChI=1S/C26H35FN6O2/c1-18-5-6-21(24-14-22(16-31-33-24)20-7-8-20)13-23(18)25(30-10-12-34-11-9-28-3)15-26(29-4)32-19(2)17-35-27/h5-6,13-16,19-20,28,30H,4,7-12,17H2,1-3H3/b25-15-,32-26+.
What are the key properties of 2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite?
2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite has a molecular weight of 482.60 g/mol, XLogP of 3.88, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite is sourced from PubChem (CID 177153045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).