5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C22H20F3N5O4 — CID 71285591

IUPAC5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COC(=O)C(C)(C)C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H20F3N5O4/c1-21(2,3)20(33)34-10-30-9-13(19(31)32)17-18(30)26-8-14(27-17)16-12-6-5-11(22(23,24)25)7-15(12)29(4)28-16/h5-9H,10H2,1-4H3,(H,31,32)
InChIKeyGRWGQMMXKNMDLT-UHFFFAOYSA-N
MW475.43 g/mol
LogP4.25
Rot. Bonds4

About 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid

5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71285591) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID71285591
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COC(=O)C(C)(C)C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H20F3N5O4/c1-21(2,3)20(33)34-10-30-9-13(19(31)32)17-18(30)26-8-14(27-17)16-12-6-5-11(22(23,24)25)7-15(12)29(4)28-16/h5-9H,10H2,1-4H3,(H,31,32)
InChIKeyGRWGQMMXKNMDLT-UHFFFAOYSA-N
XLogP4.25
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71285591) is 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid is Cn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COC(=O)C(C)(C)C)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is GRWGQMMXKNMDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c1-21(2,3)20(33)34-10-30-9-13(19(31)32)17-18(30)26-8-14(27-17)16-12-6-5-11(22(23,24)25)7-15(12)29(4)28-16/h5-9H,10H2,1-4H3,(H,31,32).
What are the key properties of 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 475.43 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71285591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).