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

C26H21F4N7O2 — CID 71285721

About 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-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-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 71285721) has the molecular formula C26H21F4N7O2 and a molecular weight of 539.49 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-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-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 71285721
• Molecular Formula: C26H21F4N7O2
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.17
• IUPAC Name: 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N3CC(C(F)(F)F)CC3=O)c21
• InChI: InChI=1S/C26H21F4N7O2/c1-25(2)18-20(34-24(25)39)32-21(33-23(18)36-12-14(10-17(36)38)26(28,29)30)19-15-7-5-9-31-22(15)37(35-19)11-13-6-3-4-8-16(13)27/h3-9,14H,10-12H2,1-2H3,(H,32,33,34,39)
• InChIKey: QAJGXVNGHGAZSO-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-oxo-4-(trifluoromethyl)pyrrolidin-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-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 71285721) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-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-[2-oxo-4-(trifluoromethyl)pyrrolidin-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-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N3CC(C(F)(F)F)CC3=O)c21.

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

The InChIKey is QAJGXVNGHGAZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N7O2/c1-25(2)18-20(34-24(25)39)32-21(33-23(18)36-12-14(10-17(36)38)26(28,29)30)19-15-7-5-9-31-22(15)37(35-19)11-13-6-3-4-8-16(13)27/h3-9,14H,10-12H2,1-2H3,(H,32,33,34,39).

What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-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-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 539.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 71285721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).