3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid

C18H13F4N5O3 — CID 177060478

IUPAC3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-n2ccnc(Nc3ccc(C(F)(F)F)cc3F)c2=O)nn1
InChIInChI=1S/C18H13F4N5O3/c19-12-9-10(18(20,21)22)1-4-13(12)24-16-17(30)27(8-7-23-16)14-5-2-11(25-26-14)3-6-15(28)29/h1-2,4-5,7-9H,3,6H2,(H,23,24)(H,28,29)
InChIKeyGFOZLUIAMYAYLH-UHFFFAOYSA-N
MW423.33 g/mol
LogP2.94
Rot. Bonds6

About 3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid

3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid (PubChem CID 177060478) has the molecular formula C18H13F4N5O3 and a molecular weight of 423.33 g/mol. Its IUPAC name is 3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid
PubChem CID177060478
Molecular FormulaC18H13F4N5O3
Molecular Weight423.33 g/mol
Exact Mass423.10
IUPAC Name3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-n2ccnc(Nc3ccc(C(F)(F)F)cc3F)c2=O)nn1
InChIInChI=1S/C18H13F4N5O3/c19-12-9-10(18(20,21)22)1-4-13(12)24-16-17(30)27(8-7-23-16)14-5-2-11(25-26-14)3-6-15(28)29/h1-2,4-5,7-9H,3,6H2,(H,23,24)(H,28,29)
InChIKeyGFOZLUIAMYAYLH-UHFFFAOYSA-N
XLogP2.94
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid
CID 177060756
3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid
CID 177060408
3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one
CID 177060378
3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid
CID 177060684
3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid
CID 107303235
N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide
CID 177060477
1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 177060441
5-[2-fluoro-4-(trifluoromethyl)anilino]pentanamide
CID 106238921
N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide
CID 177060404
3-[2-fluoro-4-(trifluoromethyl)anilino]-5-phenyl-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060677
N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide
CID 177060546
3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid
CID 104729532

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid?
The IUPAC name of 3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid (CID 177060478) is 3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid?
The canonical SMILES for 3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid is O=C(O)CCc1ccc(-n2ccnc(Nc3ccc(C(F)(F)F)cc3F)c2=O)nn1.
What is the InChIKey of 3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid?
The InChIKey is GFOZLUIAMYAYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5O3/c19-12-9-10(18(20,21)22)1-4-13(12)24-16-17(30)27(8-7-23-16)14-5-2-11(25-26-14)3-6-15(28)29/h1-2,4-5,7-9H,3,6H2,(H,23,24)(H,28,29).
What are the key properties of 3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid?
3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid has a molecular weight of 423.33 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid is sourced from PubChem (CID 177060478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).