3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C28H23F2N5O2 — CID 129228669

About 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228669) has the molecular formula C28H23F2N5O2 and a molecular weight of 499.52 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 129228669
• Molecular Formula: C28H23F2N5O2
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.18
• IUPAC Name: 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(C#Cc2ccccc2)c1F
• InChI: InChI=1S/C28H23F2N5O2/c29-18-12-19-20(14-32-25(19)31-13-18)26-33-21(11-6-15-4-2-1-3-5-15)23(30)27(35-26)34-24-17-9-7-16(8-10-17)22(24)28(36)37/h1-5,12-14,16-17,22,24H,7-10H2,(H,31,32)(H,36,37)(H,33,34,35)
• InChIKey: NMPAJKZAGMIPDW-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228669) is 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(C#Cc2ccccc2)c1F.

What is the InChIKey of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is NMPAJKZAGMIPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O2/c29-18-12-19-20(14-32-25(19)31-13-18)26-33-21(11-6-15-4-2-1-3-5-15)23(30)27(35-26)34-24-17-9-7-16(8-10-17)22(24)28(36)37/h1-5,12-14,16-17,22,24H,7-10H2,(H,31,32)(H,36,37)(H,33,34,35).

What are the key properties of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 499.52 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).