(E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile

C26H20F3N5O — CID 2439610

IUPAC(E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)N2CCn3c2nc2ccccc23)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F3N5O/c1-16-12-18(17(2)34(16)21-7-5-6-20(14-21)26(27,28)29)13-19(15-30)24(35)33-11-10-32-23-9-4-3-8-22(23)31-25(32)33/h3-9,12-14H,10-11H2,1-2H3/b19-13+
InChIKeyXQCVOSBSHLXPPL-CPNJWEJPSA-N
MW475.47 g/mol
LogP5.42
Rot. Bonds3

About (E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile

(E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile (PubChem CID 2439610) has the molecular formula C26H20F3N5O and a molecular weight of 475.47 g/mol. Its IUPAC name is (E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
PubChem CID2439610
Molecular FormulaC26H20F3N5O
Molecular Weight475.47 g/mol
Exact Mass475.16
IUPAC Name(E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)N2CCn3c2nc2ccccc23)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F3N5O/c1-16-12-18(17(2)34(16)21-7-5-6-20(14-21)26(27,28)29)13-19(15-30)24(35)33-11-10-32-23-9-4-3-8-22(23)31-25(32)33/h3-9,12-14H,10-11H2,1-2H3/b19-13+
InChIKeyXQCVOSBSHLXPPL-CPNJWEJPSA-N
XLogP5.42
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile (CID 2439610) is (E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile is Cc1cc(/C=C(\C#N)C(=O)N2CCn3c2nc2ccccc23)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?
The InChIKey is XQCVOSBSHLXPPL-CPNJWEJPSA-N. The full InChI is InChI=1S/C26H20F3N5O/c1-16-12-18(17(2)34(16)21-7-5-6-20(14-21)26(27,28)29)13-19(15-30)24(35)33-11-10-32-23-9-4-3-8-22(23)31-25(32)33/h3-9,12-14H,10-11H2,1-2H3/b19-13+.
What are the key properties of (E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?
(E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile has a molecular weight of 475.47 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 2439610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).