2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide

C24H18F4N6O3 — CID 24958370

About 2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide

2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide (PubChem CID 24958370) has the molecular formula C24H18F4N6O3 and a molecular weight of 514.44 g/mol. Its IUPAC name is 2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide
• PubChem CID: 24958370
• Molecular Formula: C24H18F4N6O3
• Molecular Weight: 514.44 g/mol
• Exact Mass: 514.14
• IUPAC Name: 2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide
• SMILES: Cn1cnc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)cn(CC(N)=O)c2c1=O
• InChI: InChI=1S/C24H18F4N6O3/c1-32-12-30-20-17(10-33(11-19(29)35)21(20)22(32)36)23(37,24(26,27)28)14-2-7-18-13(8-14)9-31-34(18)16-5-3-15(25)4-6-16/h2-10,12,37H,11H2,1H3,(H2,29,35)
• InChIKey: GIBBZQKNWDWHTG-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 120.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide?

The IUPAC name of 2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide (CID 24958370) is 2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide.

What is the SMILES notation for 2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide?

The canonical SMILES for 2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide is Cn1cnc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)cn(CC(N)=O)c2c1=O.

What is the InChIKey of 2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide?

The InChIKey is GIBBZQKNWDWHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O3/c1-32-12-30-20-17(10-33(11-19(29)35)21(20)22(32)36)23(37,24(26,27)28)14-2-7-18-13(8-14)9-31-34(18)16-5-3-15(25)4-6-16/h2-10,12,37H,11H2,1H3,(H2,29,35).

What are the key properties of 2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide?

2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide has a molecular weight of 514.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-4-oxo-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 24958370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).