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

C25H20FN9O2 — CID 158650275

About 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-yl)acetyl]-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-(1H-1,2,4-triazol-5-yl)acetyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158650275) has the molecular formula C25H20FN9O2 and a molecular weight of 497.49 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-yl)acetyl]-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-(1H-1,2,4-triazol-5-yl)acetyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 158650275
• Molecular Formula: C25H20FN9O2
• Molecular Weight: 497.49 g/mol
• Exact Mass: 497.17
• IUPAC Name: 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-yl)acetyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(C(=O)Cc3ncn[nH]3)c21
• InChI: InChI=1S/C25H20FN9O2/c1-25(2)18-20(16(36)10-17-28-12-29-33-17)30-22(31-21(18)32-24(25)37)19-14-7-5-9-27-23(14)35(34-19)11-13-6-3-4-8-15(13)26/h3-9,12H,10-11H2,1-2H3,(H,28,29,33)(H,30,31,32,37)
• InChIKey: IBLSLMQPZJLVSH-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 144.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.49
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(1H-1,2,4-triazol-5-yl)acetyl]-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-(1H-1,2,4-triazol-5-yl)acetyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158650275) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-yl)acetyl]-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-(1H-1,2,4-triazol-5-yl)acetyl]-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-(1H-1,2,4-triazol-5-yl)acetyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(C(=O)Cc3ncn[nH]3)c21.

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

The InChIKey is IBLSLMQPZJLVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN9O2/c1-25(2)18-20(16(36)10-17-28-12-29-33-17)30-22(31-21(18)32-24(25)37)19-14-7-5-9-27-23(14)35(34-19)11-13-6-3-4-8-15(13)26/h3-9,12H,10-11H2,1-2H3,(H,28,29,33)(H,30,31,32,37).

What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-yl)acetyl]-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-(1H-1,2,4-triazol-5-yl)acetyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 497.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1H-1,2,4-triazol-5-yl)acetyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158650275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).