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

C20H18F5N3O4 — CID 143853914

IUPAC2-(difluoromethyl)-3,3,3-trifluoro-2-methyl-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)C(F)(F)F)c3n2)cc(OC)c1OC
InChIInChI=1S/C20H18F5N3O4/c1-19(18(21)22,20(23,24)25)16(29)10-7-26-17-14(10)28-11(8-27-17)9-5-12(30-2)15(32-4)13(6-9)31-3/h5-8,18H,1-4H3,(H,26,27)
InChIKeyRVZNEJLIWFIFKD-UHFFFAOYSA-N
MW459.37 g/mol
LogP4.67
Rot. Bonds7

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

2-(difluoromethyl)-3,3,3-trifluoro-2-methyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 143853914) has the molecular formula C20H18F5N3O4 and a molecular weight of 459.37 g/mol. Its IUPAC name is 2-(difluoromethyl)-3,3,3-trifluoro-2-methyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name2-(difluoromethyl)-3,3,3-trifluoro-2-methyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
PubChem CID143853914
Molecular FormulaC20H18F5N3O4
Molecular Weight459.37 g/mol
Exact Mass459.12
IUPAC Name2-(difluoromethyl)-3,3,3-trifluoro-2-methyl-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)C(F)(F)F)c3n2)cc(OC)c1OC
InChIInChI=1S/C20H18F5N3O4/c1-19(18(21)22,20(23,24)25)16(29)10-7-26-17-14(10)28-11(8-27-17)9-5-12(30-2)15(32-4)13(6-9)31-3/h5-8,18H,1-4H3,(H,26,27)
InChIKeyRVZNEJLIWFIFKD-UHFFFAOYSA-N
XLogP4.67
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3,3,3-trifluoro-2-methyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The IUPAC name of 2-(difluoromethyl)-3,3,3-trifluoro-2-methyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 143853914) is 2-(difluoromethyl)-3,3,3-trifluoro-2-methyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 2-(difluoromethyl)-3,3,3-trifluoro-2-methyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 2-(difluoromethyl)-3,3,3-trifluoro-2-methyl-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)C(F)(F)F)c3n2)cc(OC)c1OC.
What is the InChIKey of 2-(difluoromethyl)-3,3,3-trifluoro-2-methyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The InChIKey is RVZNEJLIWFIFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O4/c1-19(18(21)22,20(23,24)25)16(29)10-7-26-17-14(10)28-11(8-27-17)9-5-12(30-2)15(32-4)13(6-9)31-3/h5-8,18H,1-4H3,(H,26,27).
What are the key properties of 2-(difluoromethyl)-3,3,3-trifluoro-2-methyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
2-(difluoromethyl)-3,3,3-trifluoro-2-methyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 459.37 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3,3,3-trifluoro-2-methyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 143853914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).