2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C25H18F4N8O — CID 71285426

About 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 71285426) has the molecular formula C25H18F4N8O and a molecular weight of 522.47 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 71285426
• Molecular Formula: C25H18F4N8O
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.15
• IUPAC Name: 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(-n3ccc(C(F)(F)F)n3)c21
• InChI: InChI=1S/C25H18F4N8O/c1-24(2)17-19(33-23(24)38)31-20(32-22(17)36-11-9-16(34-36)25(27,28)29)18-14-7-5-10-30-21(14)37(35-18)12-13-6-3-4-8-15(13)26/h3-11H,12H2,1-2H3,(H,31,32,33,38)
• InChIKey: SOBWMBRZYAWSOC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 103.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 71285426) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(-n3ccc(C(F)(F)F)n3)c21.

What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is SOBWMBRZYAWSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N8O/c1-24(2)17-19(33-23(24)38)31-20(32-22(17)36-11-9-16(34-36)25(27,28)29)18-14-7-5-10-30-21(14)37(35-18)12-13-6-3-4-8-15(13)26/h3-11H,12H2,1-2H3,(H,31,32,33,38).

What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 522.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 71285426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).