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

C17H14FN3O2 — CID 25205591

IUPAC3-[1-(4-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O2/c1-10(11-2-4-12(18)5-3-11)20-14-15(17(23)16(14)22)21-13-6-8-19-9-7-13/h2-10,20H,1H3,(H,19,21)
InChIKeyVQWUXYUJLOWNIP-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.73
Rot. Bonds5

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

3-[1-(4-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 25205591) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID25205591
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name3-[1-(4-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O2/c1-10(11-2-4-12(18)5-3-11)20-14-15(17(23)16(14)22)21-13-6-8-19-9-7-13/h2-10,20H,1H3,(H,19,21)
InChIKeyVQWUXYUJLOWNIP-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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[1-(4-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 25205591) is 3-[1-(4-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is VQWUXYUJLOWNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-10(11-2-4-12(18)5-3-11)20-14-15(17(23)16(14)22)21-13-6-8-19-9-7-13/h2-10,20H,1H3,(H,19,21).
What are the key properties of 3-[1-(4-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[1-(4-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-(4-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25205591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).