methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate

C12H10F7N3O3 — CID 90010258

IUPACmethyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cnc(C(F)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C12H10F7N3O3/c1-25-9(24)3-2-8(23)22-7-5-20-6(4-21-7)10(13,11(14,15)16)12(17,18)19/h4-5H,2-3H2,1H3,(H,21,22,23)
InChIKeyZILZZKYUDXWBBP-UHFFFAOYSA-N
MW377.22 g/mol
LogP2.66
Rot. Bonds5

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

methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate (PubChem CID 90010258) has the molecular formula C12H10F7N3O3 and a molecular weight of 377.22 g/mol. Its IUPAC name is methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate
PubChem CID90010258
Molecular FormulaC12H10F7N3O3
Molecular Weight377.22 g/mol
Exact Mass377.06
IUPAC Namemethyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cnc(C(F)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C12H10F7N3O3/c1-25-9(24)3-2-8(23)22-7-5-20-6(4-21-7)10(13,11(14,15)16)12(17,18)19/h4-5H,2-3H2,1H3,(H,21,22,23)
InChIKeyZILZZKYUDXWBBP-UHFFFAOYSA-N
XLogP2.66
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate (CID 90010258) is methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cnc(C(F)(C(F)(F)F)C(F)(F)F)cn1.
What is the InChIKey of methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate?
The InChIKey is ZILZZKYUDXWBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F7N3O3/c1-25-9(24)3-2-8(23)22-7-5-20-6(4-21-7)10(13,11(14,15)16)12(17,18)19/h4-5H,2-3H2,1H3,(H,21,22,23).
What are the key properties of methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate?
methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate has a molecular weight of 377.22 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrazin-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 90010258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).