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

C22H16ClFN6O3 — CID 118902734

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

[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl] carbonochloridate (PubChem CID 118902734) has the molecular formula C22H16ClFN6O3 and a molecular weight of 466.86 g/mol. Its IUPAC name is [2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl] carbonochloridate.

Molecular Properties

• Compound Name: [2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl] carbonochloridate
• PubChem CID: 118902734
• Molecular Formula: C22H16ClFN6O3
• Molecular Weight: 466.86 g/mol
• Exact Mass: 466.10
• IUPAC Name: [2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl] carbonochloridate
• SMILES: CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(OC(=O)Cl)c21
• InChI: InChI=1S/C22H16ClFN6O3/c1-22(2)14-16(28-20(22)31)26-17(27-19(14)33-21(23)32)15-12-7-5-9-25-18(12)30(29-15)10-11-6-3-4-8-13(11)24/h3-9H,10H2,1-2H3,(H,26,27,28,31)
• InChIKey: BTAYGRJMJDCTOW-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.86
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl] carbonochloridate (CID 118902734) is [2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl] carbonochloridate.

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

The canonical SMILES for [2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl] carbonochloridate is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(OC(=O)Cl)c21.

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

The InChIKey is BTAYGRJMJDCTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6O3/c1-22(2)14-16(28-20(22)31)26-17(27-19(14)33-21(23)32)15-12-7-5-9-25-18(12)30(29-15)10-11-6-3-4-8-13(11)24/h3-9H,10H2,1-2H3,(H,26,27,28,31).

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

[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl] carbonochloridate has a molecular weight of 466.86 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl] carbonochloridate is sourced from PubChem (CID 118902734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).