6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate

C17H10F5N6O3- — CID 154065901

About 6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate

6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 154065901) has the molecular formula C17H10F5N6O3- and a molecular weight of 441.30 g/mol. Its IUPAC name is 6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 154065901
• Molecular Formula: C17H10F5N6O3-
• Molecular Weight: 441.30 g/mol
• Exact Mass: 441.07
• IUPAC Name: 6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate
• SMILES: O=C([O-])C1C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)ncc21
• InChI: InChI=1S/C17H11F5N6O3/c18-16(19,17(20,21)22)3-5-28-13-7(2-1-4-23-13)10(27-28)12-24-6-8-9(15(30)31)14(29)26-11(8)25-12/h1-2,4,6,9H,3,5H2,(H,30,31)(H,24,25,26,29)/p-1
• InChIKey: CAPLUQUBRNFOJF-UHFFFAOYSA-M
• XLogP: 1.26
• TPSA: 125.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.30
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of 6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 154065901) is 6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for 6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for 6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate is O=C([O-])C1C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)ncc21.

What is the InChIKey of 6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is CAPLUQUBRNFOJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11F5N6O3/c18-16(19,17(20,21)22)3-5-28-13-7(2-1-4-23-13)10(27-28)12-24-6-8-9(15(30)31)14(29)26-11(8)25-12/h1-2,4,6,9H,3,5H2,(H,30,31)(H,24,25,26,29)/p-1.

What are the key properties of 6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate?

6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 441.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 154065901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).