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

C23H22F3N5O4 — CID 71279560

IUPACmethyl 5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-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/C23H22F3N5O4/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/h6-10,20,33H,1-5H3
InChIKeyVVFFLIQIPFFQJE-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.90
Rot. Bonds4

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

methyl 5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 71279560) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is methyl 5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate
PubChem CID71279560
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Namemethyl 5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-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/C23H22F3N5O4/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/h6-10,20,33H,1-5H3
InChIKeyVVFFLIQIPFFQJE-UHFFFAOYSA-N
XLogP3.90
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
The IUPAC name of methyl 5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate (CID 71279560) is methyl 5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate.
What is the SMILES notation for methyl 5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
The canonical SMILES for methyl 5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-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-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
The InChIKey is VVFFLIQIPFFQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/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/h6-10,20,33H,1-5H3.
What are the key properties of methyl 5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?
methyl 5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 489.45 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 71279560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).