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

C22H15F4IN6O — CID 118903205

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

2-[5-fluoro-6-methyl-1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118903205) has the molecular formula C22H15F4IN6O and a molecular weight of 582.30 g/mol. Its IUPAC name is 2-[5-fluoro-6-methyl-1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[5-fluoro-6-methyl-1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 118903205
• Molecular Formula: C22H15F4IN6O
• Molecular Weight: 582.30 g/mol
• Exact Mass: 582.03
• IUPAC Name: 2-[5-fluoro-6-methyl-1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cc1nc2c(cc1F)c(-c1nc(I)c3c(n1)NC(=O)C3(C)C)nn2Cc1c(F)ccc(F)c1F
• InChI: InChI=1S/C22H15F4IN6O/c1-8-13(25)6-9-16(19-29-17(27)14-18(30-19)31-21(34)22(14,2)3)32-33(20(9)28-8)7-10-11(23)4-5-12(24)15(10)26/h4-6H,7H2,1-3H3,(H,29,30,31,34)
• InChIKey: KTPAWNYTRCCIDP-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.30
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[5-fluoro-6-methyl-1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118903205) is 2-[5-fluoro-6-methyl-1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 2-[5-fluoro-6-methyl-1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc2c(cc1F)c(-c1nc(I)c3c(n1)NC(=O)C3(C)C)nn2Cc1c(F)ccc(F)c1F.

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

The InChIKey is KTPAWNYTRCCIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4IN6O/c1-8-13(25)6-9-16(19-29-17(27)14-18(30-19)31-21(34)22(14,2)3)32-33(20(9)28-8)7-10-11(23)4-5-12(24)15(10)26/h4-6H,7H2,1-3H3,(H,29,30,31,34).

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

2-[5-fluoro-6-methyl-1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 582.30 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-6-methyl-1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118903205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).