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

C23H22F3N5O4 — CID 71280135

IUPACmethyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-5-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCOC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(-c3nn(C)c4ccc(C(F)(F)F)cc34)nc12
InChIInChI=1S/C23H22F3N5O4/c1-22(2,3)21(33)35-11-31-10-14(20(32)34-5)18-19(31)27-9-15(28-18)17-13-8-12(23(24,25)26)6-7-16(13)30(4)29-17/h6-10H,11H2,1-5H3
InChIKeyJIAFTINKUVIRKM-UHFFFAOYSA-N
MW489.45 g/mol
LogP4.34
Rot. Bonds4

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

methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-5-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 71280135) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-5-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-5-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate
PubChem CID71280135
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Namemethyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-5-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCOC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(-c3nn(C)c4ccc(C(F)(F)F)cc34)nc12
InChIInChI=1S/C23H22F3N5O4/c1-22(2,3)21(33)35-11-31-10-14(20(32)34-5)18-19(31)27-9-15(28-18)17-13-8-12(23(24,25)26)6-7-16(13)30(4)29-17/h6-10H,11H2,1-5H3
InChIKeyJIAFTINKUVIRKM-UHFFFAOYSA-N
XLogP4.34
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 54.34
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-[1-methyl-5-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
The IUPAC name of methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-5-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate (CID 71280135) is methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-5-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate.
What is the SMILES notation for methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-5-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
The canonical SMILES for methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-5-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate is COC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(-c3nn(C)c4ccc(C(F)(F)F)cc34)nc12.
What is the InChIKey of methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-5-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
The InChIKey is JIAFTINKUVIRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-22(2,3)21(33)35-11-31-10-14(20(32)34-5)18-19(31)27-9-15(28-18)17-13-8-12(23(24,25)26)6-7-16(13)30(4)29-17/h6-10H,11H2,1-5H3.
What are the key properties of methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-5-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-5-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 489.45 g/mol, XLogP of 4.34, 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-[1-methyl-5-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 71280135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).