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

C22H22FN5O4 — CID 71280132

IUPACmethyl 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCOC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(-c3nn(C)c4cc(F)ccc34)nc12
InChIInChI=1S/C22H22FN5O4/c1-22(2,3)21(30)32-11-28-10-14(20(29)31-5)18-19(28)24-9-15(25-18)17-13-7-6-12(23)8-16(13)27(4)26-17/h6-10H,11H2,1-5H3
InChIKeyCVAJLAGKMGTBOR-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.46
Rot. Bonds4

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

methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 71280132) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylate
PubChem CID71280132
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Namemethyl 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCOC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(-c3nn(C)c4cc(F)ccc34)nc12
InChIInChI=1S/C22H22FN5O4/c1-22(2,3)21(30)32-11-28-10-14(20(29)31-5)18-19(28)24-9-15(25-18)17-13-7-6-12(23)8-16(13)27(4)26-17/h6-10H,11H2,1-5H3
InChIKeyCVAJLAGKMGTBOR-UHFFFAOYSA-N
XLogP3.46
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylate?
The IUPAC name of methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylate (CID 71280132) is methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylate.
What is the SMILES notation for methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylate?
The canonical SMILES for methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylate is COC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(-c3nn(C)c4cc(F)ccc34)nc12.
What is the InChIKey of methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylate?
The InChIKey is CVAJLAGKMGTBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-22(2,3)21(30)32-11-28-10-14(20(29)31-5)18-19(28)24-9-15(25-18)17-13-7-6-12(23)8-16(13)27(4)26-17/h6-10H,11H2,1-5H3.
What are the key properties of methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylate?
methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 439.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-(6-fluoro-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 71280132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).