4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

C26H21FN4O2 — CID 110545834

IUPAC4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCCN(CCc1ccncc1)C1=C(c2ccc(F)cc2)C(=O)N(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C26H21FN4O2/c1-2-30(16-13-18-11-14-29-15-12-18)24-23(20-5-7-21(27)8-6-20)25(32)31(26(24)33)22-9-3-19(17-28)4-10-22/h3-12,14-15H,2,13,16H2,1H3
InChIKeyVPUBWTOVLMGGSS-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.94
Rot. Bonds7

About 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110545834) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110545834
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC Name4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCCN(CCc1ccncc1)C1=C(c2ccc(F)cc2)C(=O)N(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C26H21FN4O2/c1-2-30(16-13-18-11-14-29-15-12-18)24-23(20-5-7-21(27)8-6-20)25(32)31(26(24)33)22-9-3-19(17-28)4-10-22/h3-12,14-15H,2,13,16H2,1H3
InChIKeyVPUBWTOVLMGGSS-UHFFFAOYSA-N
XLogP3.94
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110558086
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561554
1-[4-(dimethylamino)phenyl]-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571794
1-(3,5-dimethylphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573340
1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione
CID 110560884
3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110549861
3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560487
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110558119
4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110582986
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-propylpyrrole-2,5-dione
CID 110569612
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541184
1-(2,3-dimethylphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557501

Frequently Asked Questions

What is the IUPAC name of 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110545834) is 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is CCN(CCc1ccncc1)C1=C(c2ccc(F)cc2)C(=O)N(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is VPUBWTOVLMGGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2/c1-2-30(16-13-18-11-14-29-15-12-18)24-23(20-5-7-21(27)8-6-20)25(32)31(26(24)33)22-9-3-19(17-28)4-10-22/h3-12,14-15H,2,13,16H2,1H3.
What are the key properties of 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 440.48 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110545834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).