3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C17H14FN3O2 — CID 87659149

IUPAC3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(F)c1
InChIInChI=1S/C17H14FN3O2/c1-10(11-3-2-4-12(18)9-11)20-14-15(17(23)16(14)22)21-13-5-7-19-8-6-13/h2-10,20H,1H3,(H,19,21)
InChIKeyZLKKKHPJIXQEJD-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.73
Rot. Bonds5

About 3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 87659149) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID87659149
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(F)c1
InChIInChI=1S/C17H14FN3O2/c1-10(11-3-2-4-12(18)9-11)20-14-15(17(23)16(14)22)21-13-5-7-19-8-6-13/h2-10,20H,1H3,(H,19,21)
InChIKeyZLKKKHPJIXQEJD-UHFFFAOYSA-N
XLogP2.73
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 91589237
3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87658887
(1R)-N-[1-(3-fluorophenyl)ethyl]-1-pyridin-4-ylethanamine
CID 81405407
3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 87658914
3,4-dichloro-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43096359
2,6-dibromo-N-[1-(3-fluorophenyl)ethyl]-4-methylaniline
CID 43126159
5-chloro-4-N-[1-(3-fluorophenyl)ethyl]pyridine-3,4-diamine
CID 114285843
1-tert-butyl-3-[1-(3-fluorophenyl)ethylamino]pyrazin-2-one
CID 62940926
4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile
CID 10852956
3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 44575124
3-[1-(3-acetylphenyl)ethylamino]-4-methylcyclobut-3-ene-1,2-dione;ethane;4-methylpyridine
CID 143748105
2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
CID 73173469

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 87659149) is 3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(F)c1.
What is the InChIKey of 3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is ZLKKKHPJIXQEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-10(11-3-2-4-12(18)9-11)20-14-15(17(23)16(14)22)21-13-5-7-19-8-6-13/h2-10,20H,1H3,(H,19,21).
What are the key properties of 3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 311.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87659149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).