3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione

C17H12F3N3O2 — CID 25205759

IUPAC3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2cccc(C(F)(F)F)c2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)11-3-1-2-10(8-11)9-22-13-14(16(25)15(13)24)23-12-4-6-21-7-5-12/h1-8,22H,9H2,(H,21,23)
InChIKeyGQHMZZXJWGPHDA-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.05
Rot. Bonds5

About 3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione

3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 25205759) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
PubChem CID25205759
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2cccc(C(F)(F)F)c2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)11-3-1-2-10(8-11)9-22-13-14(16(25)15(13)24)23-12-4-6-21-7-5-12/h1-8,22H,9H2,(H,21,23)
InChIKeyGQHMZZXJWGPHDA-UHFFFAOYSA-N
XLogP3.05
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-(((1R)-1-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 15295578
[4-Amino-2-(trifluoromethyl)pyridin-3-yl](phenyl)methanone
CID 684466
2-{[3,4-Dioxo-2-(pyridin-4-ylamino)cyclobut-1-en-1-yl]amino}-2-phenylacetamide
CID 25206064
3-(2-Pyridylmethylamino)-4-[4-(trifluoromethyl)phenyl]cyclobut-3-ene-1,2-dione
CID 137647375
1-benzyl-2-oxo-N-pyridin-4-ylpyridine-3-carboxamide
CID 3802695
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
3-(Tert-butylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 15473469
3-{[1-(4-Fluorophenyl)ethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25205591
3-[(4-Methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25205762
3-[(3,4-Dimethylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25205919

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione (CID 25205759) is 3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione is O=c1c(NCc2cccc(C(F)(F)F)c2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is GQHMZZXJWGPHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-17(19,20)11-3-1-2-10(8-11)9-22-13-14(16(25)15(13)24)23-12-4-6-21-7-5-12/h1-8,22H,9H2,(H,21,23).
What are the key properties of 3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 347.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25205759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).