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

C17H14FN3O2 — CID 44574929

IUPAC3-[1-(2-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1F
InChIInChI=1S/C17H14FN3O2/c1-10(12-4-2-3-5-13(12)18)20-14-15(17(23)16(14)22)21-11-6-8-19-9-7-11/h2-10,20H,1H3,(H,19,21)
InChIKeyUXUWXYVYMSXPBA-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.73
Rot. Bonds5

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

3-[1-(2-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 44574929) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID44574929
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name3-[1-(2-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1F
InChIInChI=1S/C17H14FN3O2/c1-10(12-4-2-3-5-13(12)18)20-14-15(17(23)16(14)22)21-11-6-8-19-9-7-11/h2-10,20H,1H3,(H,19,21)
InChIKeyUXUWXYVYMSXPBA-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-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 15295578
2-{[3,4-Dioxo-2-(pyridin-4-ylamino)cyclobut-1-en-1-yl]amino}-2-phenylacetamide
CID 25206064
N-[(4-fluorophenyl)(3-pyridinyl)methyl]acetamide
CID 4455335
5-methyl-N-(1-methyl-3-phenylpropyl)-2-oxo-1,2-dihydro-1,6-naphthyridine-3-carboxamide
CID 6181377
7-(3-Fluoroanilino)isoquinoline-5,8-dione
CID 15537869
3-(2-Pyridylmethylamino)-4-[4-(trifluoromethyl)phenyl]cyclobut-3-ene-1,2-dione
CID 137647375
4-Acetylamino-1-(1-methyl-2-oxo-2-phenyl-ethyl)-pyridinium
CID 23724231
1-benzyl-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide
CID 3802695
7-(4-Fluoroanilino)isoquinoline-5,8-dione
CID 9881833
3-(3,3-Dimethylbutan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 9881974
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 10612310
3-(Tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 15473468

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[1-(2-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 44574929) is 3-[1-(2-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[1-(2-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[1-(2-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1F.
What is the InChIKey of 3-[1-(2-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is UXUWXYVYMSXPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-10(12-4-2-3-5-13(12)18)20-14-15(17(23)16(14)22)21-11-6-8-19-9-7-11/h2-10,20H,1H3,(H,19,21).
What are the key properties of 3-[1-(2-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[1-(2-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-(2-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 44574929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).