5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione

C80H47ClF14N24O6 — CID 160592189

About 5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione

5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione (PubChem CID 160592189) has the molecular formula C80H47ClF14N24O6 and a molecular weight of 1741.84 g/mol. Its IUPAC name is 5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione.

Molecular Properties

• Compound Name: 5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione
• PubChem CID: 160592189
• Molecular Formula: C80H47ClF14N24O6
• Molecular Weight: 1741.84 g/mol
• Exact Mass: 1740.36
• IUPAC Name: 5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione
• SMILES: O=C1Cc2cnc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2N1.O=C1Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2C1(Cl)C(F)(F)C(F)(F)F.O=C1Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2C1(O)C(F)(F)C(F)(F)F.O=C1Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2C1=O
• InChI: InChI=1S/C21H11ClF6N6O.C21H12F6N6O2.C19H11FN6O2.C19H13FN6O/c22-19(20(24,25)21(26,27)28)12-8-30-16(31-15(12)32-18(19)35)14-11-5-3-7-29-17(11)34(33-14)9-10-4-1-2-6-13(10)23;22-13-6-2-1-4-10(13)9-33-17-11(5-3-7-28-17)14(32-33)16-29-8-12-15(30-16)31-18(34)19(12,35)20(23,24)21(25,26)27;20-13-6-2-1-4-10(13)9-26-18-11(5-3-7-21-18)14(25-26)17-22-8-12-15(27)19(28)24-16(12)23-17;20-14-6-2-1-4-11(14)10-26-19-13(5-3-7-21-19)16(25-26)18-22-9-12-8-15(27)23-17(12)24-18/h1-8H,9H2,(H,30,31,32,35);1-8,35H,9H2,(H,29,30,31,34);1-8H,9H2,(H,22,23,24,27,28);1-7,9H,8,10H2,(H,22,23,24,27)
• InChIKey: RDEFEUGQYREZDS-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 379.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.84
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione?

The IUPAC name of 5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione (CID 160592189) is 5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione.

What is the SMILES notation for 5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione?

The canonical SMILES for 5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione is O=C1Cc2cnc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2N1.O=C1Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2C1(Cl)C(F)(F)C(F)(F)F.O=C1Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2C1(O)C(F)(F)C(F)(F)F.O=C1Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2C1=O.

What is the InChIKey of 5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione?

The InChIKey is RDEFEUGQYREZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF6N6O.C21H12F6N6O2.C19H11FN6O2.C19H13FN6O/c22-19(20(24,25)21(26,27)28)12-8-30-16(31-15(12)32-18(19)35)14-11-5-3-7-29-17(11)34(33-14)9-10-4-1-2-6-13(10)23;22-13-6-2-1-4-10(13)9-33-17-11(5-3-7-28-17)14(32-33)16-29-8-12-15(30-16)31-18(34)19(12,35)20(23,24)21(25,26)27;20-13-6-2-1-4-10(13)9-26-18-11(5-3-7-21-18)14(25-26)17-22-8-12-15(27)19(28)24-16(12)23-17;20-14-6-2-1-4-11(14)10-26-19-13(5-3-7-21-19)16(25-26)18-22-9-12-8-15(27)23-17(12)24-18/h1-8H,9H2,(H,30,31,32,35);1-8,35H,9H2,(H,29,30,31,34);1-8H,9H2,(H,22,23,24,27,28);1-7,9H,8,10H2,(H,22,23,24,27).

What are the key properties of 5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione?

5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione has a molecular weight of 1741.84 g/mol, XLogP of 12.85, 14 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5,6-dione is sourced from PubChem (CID 160592189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).