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

C25H22F5N7O — CID 71285652

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

2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 71285652) has the molecular formula C25H22F5N7O and a molecular weight of 531.49 g/mol. Its IUPAC name is 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 71285652
• Molecular Formula: C25H22F5N7O
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.18
• IUPAC Name: 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(NCCCC(F)(F)F)c21
• InChI: InChI=1S/C25H22F5N7O/c1-24(2)17-19(31-9-5-8-25(28,29)30)33-21(34-20(17)35-23(24)38)18-15-10-14(26)11-32-22(15)37(36-18)12-13-6-3-4-7-16(13)27/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H2,31,33,34,35,38)
• InChIKey: FWFMLWJBVLMQND-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 71285652) is 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(NCCCC(F)(F)F)c21.

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

The InChIKey is FWFMLWJBVLMQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N7O/c1-24(2)17-19(31-9-5-8-25(28,29)30)33-21(34-20(17)35-23(24)38)18-15-10-14(26)11-32-22(15)37(36-18)12-13-6-3-4-7-16(13)27/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H2,31,33,34,35,38).

What are the key properties of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 531.49 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 71285652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).