2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile

C24H8F3N3O — CID 174300428

IUPAC2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C2\c3ccccc3-c3ncccc32)C(=O)c2c(F)c(F)cc(F)c21
InChIInChI=1S/C24H8F3N3O/c25-15-8-16(26)22(27)21-19(15)17(11(9-28)10-29)20(24(21)31)18-12-4-1-2-5-13(12)23-14(18)6-3-7-30-23/h1-8H/b20-18-
InChIKeyJOFHGVMBQURHJC-ZZEZOPTASA-N
MW411.34 g/mol
LogP4.98
Rot. Bonds

About 2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 174300428) has the molecular formula C24H8F3N3O and a molecular weight of 411.34 g/mol. Its IUPAC name is 2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID174300428
Molecular FormulaC24H8F3N3O
Molecular Weight411.34 g/mol
Exact Mass411.06
IUPAC Name2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C2\c3ccccc3-c3ncccc32)C(=O)c2c(F)c(F)cc(F)c21
InChIInChI=1S/C24H8F3N3O/c25-15-8-16(26)22(27)21-19(15)17(11(9-28)10-29)20(24(21)31)18-12-4-1-2-5-13(12)23-14(18)6-3-7-30-23/h1-8H/b20-18-
InChIKeyJOFHGVMBQURHJC-ZZEZOPTASA-N
XLogP4.98
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 174300189
2-[(2Z)-4-fluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile
CID 174300386
2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-6,7-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 174301523
2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile
CID 174300908
2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile
CID 174300480
2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile
CID 174300717
(2Z)-2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]acetonitrile
CID 174301461
2-[(2Z)-4,7-difluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]acetonitrile
CID 174300330
2-[(3Z)-3-(cyanomethylidene)-2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,7-difluoroinden-1-ylidene]propanedinitrile
CID 174300202
2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile
CID 174300852
(2E)-2-(2,4-difluorophenyl)-2-indeno[1,2-b]pyridin-5-ylideneacetonitrile
CID 174199202
2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile
CID 174300104

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile (CID 174300428) is 2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C2\c3ccccc3-c3ncccc32)C(=O)c2c(F)c(F)cc(F)c21.
What is the InChIKey of 2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is JOFHGVMBQURHJC-ZZEZOPTASA-N. The full InChI is InChI=1S/C24H8F3N3O/c25-15-8-16(26)22(27)21-19(15)17(11(9-28)10-29)20(24(21)31)18-12-4-1-2-5-13(12)23-14(18)6-3-7-30-23/h1-8H/b20-18-.
What are the key properties of 2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 411.34 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 174300428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).