3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C29H26FN5O2 — CID 153133600

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

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 153133600) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 153133600
• Molecular Formula: C29H26FN5O2
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.21
• IUPAC Name: 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccn(-c3ccccc3)c12
• InChI: InChI=1S/C29H26FN5O2/c30-18-12-21-22(15-32-27(21)31-14-18)28-33-23-10-11-35(19-4-2-1-3-5-19)26(23)24(34-28)13-20-16-6-8-17(9-7-16)25(20)29(36)37/h1-5,10-12,14-17,20,25H,6-9,13H2,(H,31,32)(H,36,37)
• InChIKey: VXFKLUZEWFEQGN-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 153133600) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

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

The canonical SMILES for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccn(-c3ccccc3)c12.

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

The InChIKey is VXFKLUZEWFEQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2/c30-18-12-21-22(15-32-27(21)31-14-18)28-33-23-10-11-35(19-4-2-1-3-5-19)26(23)24(34-28)13-20-16-6-8-17(9-7-16)25(20)29(36)37/h1-5,10-12,14-17,20,25H,6-9,13H2,(H,31,32)(H,36,37).

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

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 495.56 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 153133600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).