5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione

C22H16F4N6O3 — CID 169021070

About 5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione

5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (PubChem CID 169021070) has the molecular formula C22H16F4N6O3 and a molecular weight of 488.40 g/mol. Its IUPAC name is 5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
• PubChem CID: 169021070
• Molecular Formula: C22H16F4N6O3
• Molecular Weight: 488.40 g/mol
• Exact Mass: 488.12
• IUPAC Name: 5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
• SMILES: CC1(C(F)(F)CO)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)[nH]c(=O)c21
• InChI: InChI=1S/C22H16F4N6O3/c1-21(22(25,26)9-33)14-16(30-20(21)35)28-17(29-19(14)34)15-12-6-11(23)7-27-18(12)32(31-15)8-10-4-2-3-5-13(10)24/h2-7,33H,8-9H2,1H3,(H2,28,29,30,34,35)
• InChIKey: ADORXAPJADLNJY-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.40
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?

The IUPAC name of 5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (CID 169021070) is 5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.

What is the SMILES notation for 5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?

The canonical SMILES for 5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is CC1(C(F)(F)CO)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)[nH]c(=O)c21.

What is the InChIKey of 5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?

The InChIKey is ADORXAPJADLNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O3/c1-21(22(25,26)9-33)14-16(30-20(21)35)28-17(29-19(14)34)15-12-6-11(23)7-27-18(12)32(31-15)8-10-4-2-3-5-13(10)24/h2-7,33H,8-9H2,1H3,(H2,28,29,30,34,35).

What are the key properties of 5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?

5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione has a molecular weight of 488.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is sourced from PubChem (CID 169021070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).