2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid

C23H22BF2N5O2 — CID 142287735

About 2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid

2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 142287735) has the molecular formula C23H22BF2N5O2 and a molecular weight of 449.27 g/mol. Its IUPAC name is 2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid
• PubChem CID: 142287735
• Molecular Formula: C23H22BF2N5O2
• Molecular Weight: 449.27 g/mol
• Exact Mass: 449.18
• IUPAC Name: 2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid
• SMILES: Cn1ccc2c(NC3B4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21
• InChI: InChI=1S/C23H22BF2N5O2/c1-31-7-4-13-20(28-19-17(23(32)33)11-2-5-24(19)6-3-11)29-21(30-22(13)31)15-10-27-18-14(15)8-12(25)9-16(18)26/h4,7-11,17,19,27H,2-3,5-6H2,1H3,(H,32,33)(H,28,29,30)
• InChIKey: CPWZSXJZIGPHEB-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 95.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.27
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid?

The IUPAC name of 2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid (CID 142287735) is 2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid.

What is the SMILES notation for 2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid?

The canonical SMILES for 2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid is Cn1ccc2c(NC3B4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21.

What is the InChIKey of 2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid?

The InChIKey is CPWZSXJZIGPHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BF2N5O2/c1-31-7-4-13-20(28-19-17(23(32)33)11-2-5-24(19)6-3-11)29-21(30-22(13)31)15-10-27-18-14(15)8-12(25)9-16(18)26/h4,7-11,17,19,27H,2-3,5-6H2,1H3,(H,32,33)(H,28,29,30).

What are the key properties of 2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid?

2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 449.27 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 142287735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).