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

C23H24F3N5O4 — CID 123960779

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

methyl 5-[(1-hydroxy-2,2-dimethylpropoxy)methyl]-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 123960779) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is methyl 5-[(1-hydroxy-2,2-dimethylpropoxy)methyl]-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(1-hydroxy-2,2-dimethylpropoxy)methyl]-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate
• PubChem CID: 123960779
• Molecular Formula: C23H24F3N5O4
• Molecular Weight: 491.47 g/mol
• Exact Mass: 491.18
• IUPAC Name: methyl 5-[(1-hydroxy-2,2-dimethylpropoxy)methyl]-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate
• SMILES: COC(=O)c1cn(COC(O)C(C)(C)C)c2ncc(-c3nn(C)c4cc(C(F)(F)F)ccc34)nc12
• InChI: InChI=1S/C23H24F3N5O4/c1-22(2,3)21(33)35-11-31-10-14(20(32)34-5)18-19(31)27-9-15(28-18)17-13-7-6-12(23(24,25)26)8-16(13)30(4)29-17/h6-10,21,33H,11H2,1-5H3
• InChIKey: DGAHPPBQAPQQIF-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.47
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-hydroxy-2,2-dimethylpropoxy)methyl]-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?

The IUPAC name of methyl 5-[(1-hydroxy-2,2-dimethylpropoxy)methyl]-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate (CID 123960779) is methyl 5-[(1-hydroxy-2,2-dimethylpropoxy)methyl]-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-2,2-dimethylpropoxy)methyl]-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?

The canonical SMILES for methyl 5-[(1-hydroxy-2,2-dimethylpropoxy)methyl]-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate is COC(=O)c1cn(COC(O)C(C)(C)C)c2ncc(-c3nn(C)c4cc(C(F)(F)F)ccc34)nc12.

What is the InChIKey of methyl 5-[(1-hydroxy-2,2-dimethylpropoxy)methyl]-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?

The InChIKey is DGAHPPBQAPQQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4/c1-22(2,3)21(33)35-11-31-10-14(20(32)34-5)18-19(31)27-9-15(28-18)17-13-7-6-12(23(24,25)26)8-16(13)30(4)29-17/h6-10,21,33H,11H2,1-5H3.

What are the key properties of methyl 5-[(1-hydroxy-2,2-dimethylpropoxy)methyl]-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?

methyl 5-[(1-hydroxy-2,2-dimethylpropoxy)methyl]-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 491.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(1-hydroxy-2,2-dimethylpropoxy)methyl]-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 123960779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).