4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid

C10H8BrF3N2O3 — CID 89443869

IUPAC4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H8BrF3N2O3/c11-5-3-6(10(12,13)14)9(15-4-5)16-7(17)1-2-8(18)19/h3-4H,1-2H2,(H,18,19)(H,15,16,17)
InChIKeyONUUSOSBPITSJA-UHFFFAOYSA-N
MW341.08 g/mol
LogP2.67
Rot. Bonds4

About 4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid

4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 89443869) has the molecular formula C10H8BrF3N2O3 and a molecular weight of 341.08 g/mol. Its IUPAC name is 4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID89443869
Molecular FormulaC10H8BrF3N2O3
Molecular Weight341.08 g/mol
Exact Mass339.97
IUPAC Name4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H8BrF3N2O3/c11-5-3-6(10(12,13)14)9(15-4-5)16-7(17)1-2-8(18)19/h3-4H,1-2H2,(H,18,19)(H,15,16,17)
InChIKeyONUUSOSBPITSJA-UHFFFAOYSA-N
XLogP2.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid (CID 89443869) is 4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ncc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is ONUUSOSBPITSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O3/c11-5-3-6(10(12,13)14)9(15-4-5)16-7(17)1-2-8(18)19/h3-4H,1-2H2,(H,18,19)(H,15,16,17).
What are the key properties of 4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid?
4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 341.08 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89443869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).