3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C20H17F6N3O4 — CID 59540778

IUPAC3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C(F)(F)F)C(F)(F)F)c3n2)cc(OC)c1OC
InChIInChI=1S/C20H17F6N3O4/c1-18(19(21,22)23,20(24,25)26)16(30)10-7-27-17-14(10)29-11(8-28-17)9-5-12(31-2)15(33-4)13(6-9)32-3/h5-8H,1-4H3,(H,27,28)
InChIKeyMWFRGXONOVHJJX-UHFFFAOYSA-N
MW477.36 g/mol
LogP4.96
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 59540778) has the molecular formula C20H17F6N3O4 and a molecular weight of 477.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
PubChem CID59540778
Molecular FormulaC20H17F6N3O4
Molecular Weight477.36 g/mol
Exact Mass477.11
IUPAC Name3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C(F)(F)F)C(F)(F)F)c3n2)cc(OC)c1OC
InChIInChI=1S/C20H17F6N3O4/c1-18(19(21,22)23,20(24,25)26)16(30)10-7-27-17-14(10)29-11(8-28-17)9-5-12(31-2)15(33-4)13(6-9)32-3/h5-8H,1-4H3,(H,27,28)
InChIKeyMWFRGXONOVHJJX-UHFFFAOYSA-N
XLogP4.96
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 59540778) is 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is COc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C(F)(F)F)C(F)(F)F)c3n2)cc(OC)c1OC.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The InChIKey is MWFRGXONOVHJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O4/c1-18(19(21,22)23,20(24,25)26)16(30)10-7-27-17-14(10)29-11(8-28-17)9-5-12(31-2)15(33-4)13(6-9)32-3/h5-8H,1-4H3,(H,27,28).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 477.36 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 59540778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).