methyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate

C23H20F3N5O4 — CID 71279559

IUPACmethyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCOC(=O)c1cn(C(=O)C(=O)C(C)(C)C)c2ncc(-c3nn(C)c4cc(C(F)(F)F)ccc34)nc12
InChIInChI=1S/C23H20F3N5O4/c1-22(2,3)18(32)20(33)31-10-13(21(34)35-5)17-19(31)27-9-14(28-17)16-12-7-6-11(23(24,25)26)8-15(12)30(4)29-16/h6-10H,1-5H3
InChIKeyHBPVVNXZVNVYHF-UHFFFAOYSA-N
MW487.44 g/mol
LogP4.05
Rot. Bonds3

About methyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate

methyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 71279559) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is methyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate
PubChem CID71279559
Molecular FormulaC23H20F3N5O4
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC Namemethyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCOC(=O)c1cn(C(=O)C(=O)C(C)(C)C)c2ncc(-c3nn(C)c4cc(C(F)(F)F)ccc34)nc12
InChIInChI=1S/C23H20F3N5O4/c1-22(2,3)18(32)20(33)31-10-13(21(34)35-5)17-19(31)27-9-14(28-17)16-12-7-6-11(23(24,25)26)8-15(12)30(4)29-16/h6-10H,1-5H3
InChIKeyHBPVVNXZVNVYHF-UHFFFAOYSA-N
XLogP4.05
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
The IUPAC name of methyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate (CID 71279559) is methyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate.
What is the SMILES notation for methyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
The canonical SMILES for methyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate is COC(=O)c1cn(C(=O)C(=O)C(C)(C)C)c2ncc(-c3nn(C)c4cc(C(F)(F)F)ccc34)nc12.
What is the InChIKey of methyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
The InChIKey is HBPVVNXZVNVYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4/c1-22(2,3)18(32)20(33)31-10-13(21(34)35-5)17-19(31)27-9-14(28-17)16-12-7-6-11(23(24,25)26)8-15(12)30(4)29-16/h6-10H,1-5H3.
What are the key properties of methyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
methyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 487.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3-dimethyl-2-oxobutanoyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 71279559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).