4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid

C11H8F7N3O3 — CID 90010175

IUPAC4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cnc(C(F)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C11H8F7N3O3/c12-9(10(13,14)15,11(16,17)18)5-3-20-6(4-19-5)21-7(22)1-2-8(23)24/h3-4H,1-2H2,(H,23,24)(H,20,21,22)
InChIKeyUPMKRBKUTKWXGU-UHFFFAOYSA-N
MW363.19 g/mol
LogP2.57
Rot. Bonds5

About 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid

4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid (PubChem CID 90010175) has the molecular formula C11H8F7N3O3 and a molecular weight of 363.19 g/mol. Its IUPAC name is 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid
PubChem CID90010175
Molecular FormulaC11H8F7N3O3
Molecular Weight363.19 g/mol
Exact Mass363.05
IUPAC Name4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cnc(C(F)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C11H8F7N3O3/c12-9(10(13,14)15,11(16,17)18)5-3-20-6(4-19-5)21-7(22)1-2-8(23)24/h3-4H,1-2H2,(H,23,24)(H,20,21,22)
InChIKeyUPMKRBKUTKWXGU-UHFFFAOYSA-N
XLogP2.57
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid (CID 90010175) is 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cnc(C(F)(C(F)(F)F)C(F)(F)F)cn1.
What is the InChIKey of 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is UPMKRBKUTKWXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F7N3O3/c12-9(10(13,14)15,11(16,17)18)5-3-20-6(4-19-5)21-7(22)1-2-8(23)24/h3-4H,1-2H2,(H,23,24)(H,20,21,22).
What are the key properties of 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid?
4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 363.19 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 90010175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).