2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde

C22H24FN3O4S — CID 88975363

About 2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde

2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde (PubChem CID 88975363) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
• PubChem CID: 88975363
• Molecular Formula: C22H24FN3O4S
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.15
• IUPAC Name: 2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
• SMILES: CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC=O)c4ncccc34)C2)cc1F
• InChI: InChI=1S/C22H24FN3O4S/c1-15(2)30-21-6-5-17(12-20(21)23)31(28,29)26-9-7-16(13-26)19-14-25(10-11-27)22-18(19)4-3-8-24-22/h3-6,8,11-12,14-16H,7,9-10,13H2,1-2H3
• InChIKey: KKBKXECDGOVETE-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?

The IUPAC name of 2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde (CID 88975363) is 2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?

The canonical SMILES for 2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde is CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC=O)c4ncccc34)C2)cc1F.

What is the InChIKey of 2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?

The InChIKey is KKBKXECDGOVETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-15(2)30-21-6-5-17(12-20(21)23)31(28,29)26-9-7-16(13-26)19-14-25(10-11-27)22-18(19)4-3-8-24-22/h3-6,8,11-12,14-16H,7,9-10,13H2,1-2H3.

What are the key properties of 2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?

2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde has a molecular weight of 445.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde is sourced from PubChem (CID 88975363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).