(E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine

C21H25FN6 — CID 156887824

IUPAC(E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine
SMILESC=C/C(=N\N=C(/C)N1CCNC2(CC2)C1)c1ccc(-c2cn[nH]c2F)cc1C
InChIInChI=1S/C21H25FN6/c1-4-19(26-25-15(3)28-10-9-23-21(13-28)7-8-21)17-6-5-16(11-14(17)2)18-12-24-27-20(18)22/h4-6,11-12,23H,1,7-10,13H2,2-3H3,(H,24,27)/b25-15+,26-19+
InChIKeyUNFCMRXEEAOGMR-COUBIZMASA-N
MW380.47 g/mol
LogP3.27
Rot. Bonds4

About (E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine

(E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine (PubChem CID 156887824) has the molecular formula C21H25FN6 and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine
PubChem CID156887824
Molecular FormulaC21H25FN6
Molecular Weight380.47 g/mol
Exact Mass380.21
IUPAC Name(E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine
SMILESC=C/C(=N\N=C(/C)N1CCNC2(CC2)C1)c1ccc(-c2cn[nH]c2F)cc1C
InChIInChI=1S/C21H25FN6/c1-4-19(26-25-15(3)28-10-9-23-21(13-28)7-8-21)17-6-5-16(11-14(17)2)18-12-24-27-20(18)22/h4-6,11-12,23H,1,7-10,13H2,2-3H3,(H,24,27)/b25-15+,26-19+
InChIKeyUNFCMRXEEAOGMR-COUBIZMASA-N
XLogP3.27
TPSA68.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine?
The IUPAC name of (E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine (CID 156887824) is (E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine.
What is the SMILES notation for (E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine?
The canonical SMILES for (E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine is C=C/C(=N\N=C(/C)N1CCNC2(CC2)C1)c1ccc(-c2cn[nH]c2F)cc1C.
What is the InChIKey of (E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine?
The InChIKey is UNFCMRXEEAOGMR-COUBIZMASA-N. The full InChI is InChI=1S/C21H25FN6/c1-4-19(26-25-15(3)28-10-9-23-21(13-28)7-8-21)17-6-5-16(11-14(17)2)18-12-24-27-20(18)22/h4-6,11-12,23H,1,7-10,13H2,2-3H3,(H,24,27)/b25-15+,26-19+.
What are the key properties of (E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine?
(E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine has a molecular weight of 380.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine is sourced from PubChem (CID 156887824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).