2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid

C22H16F2N6O3 — CID 118902726

About 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid

2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid (PubChem CID 118902726) has the molecular formula C22H16F2N6O3 and a molecular weight of 450.41 g/mol. Its IUPAC name is 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
• PubChem CID: 118902726
• Molecular Formula: C22H16F2N6O3
• Molecular Weight: 450.41 g/mol
• Exact Mass: 450.13
• IUPAC Name: 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
• SMILES: CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(C(=O)O)c21
• InChI: InChI=1S/C22H16F2N6O3/c1-22(2)14-16(20(31)32)26-18(27-17(14)28-21(22)33)15-12-7-11(23)8-25-19(12)30(29-15)9-10-5-3-4-6-13(10)24/h3-8H,9H2,1-2H3,(H,31,32)(H,26,27,28,33)
• InChIKey: BGFRTCVPSVLMBS-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 122.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.41
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid?

The IUPAC name of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid (CID 118902726) is 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid.

What is the SMILES notation for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid?

The canonical SMILES for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(C(=O)O)c21.

What is the InChIKey of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid?

The InChIKey is BGFRTCVPSVLMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O3/c1-22(2)14-16(20(31)32)26-18(27-17(14)28-21(22)33)15-12-7-11(23)8-25-19(12)30(29-15)9-10-5-3-4-6-13(10)24/h3-8H,9H2,1-2H3,(H,31,32)(H,26,27,28,33).

What are the key properties of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid?

2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid has a molecular weight of 450.41 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 118902726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).