5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C21H20FN5O4 — CID 71280409

IUPAC5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COC(=O)C(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C21H20FN5O4/c1-21(2,3)20(30)31-10-27-9-13(19(28)29)17-18(27)23-8-14(24-17)16-12-6-5-11(22)7-15(12)26(4)25-16/h5-9H,10H2,1-4H3,(H,28,29)
InChIKeyINKZZGPKRDNOCO-UHFFFAOYSA-N
MW425.42 g/mol
LogP3.37
Rot. Bonds4

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

5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71280409) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID71280409
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COC(=O)C(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C21H20FN5O4/c1-21(2,3)20(30)31-10-27-9-13(19(28)29)17-18(27)23-8-14(24-17)16-12-6-5-11(22)7-15(12)26(4)25-16/h5-9H,10H2,1-4H3,(H,28,29)
InChIKeyINKZZGPKRDNOCO-UHFFFAOYSA-N
XLogP3.37
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.37
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-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71280409) is 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-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(F)cc21.
What is the InChIKey of 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is INKZZGPKRDNOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-21(2,3)20(30)31-10-27-9-13(19(28)29)17-18(27)23-8-14(24-17)16-12-6-5-11(22)7-15(12)26(4)25-16/h5-9H,10H2,1-4H3,(H,28,29).
What are the key properties of 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 425.42 g/mol, XLogP of 3.37, 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-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71280409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).