tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate

C25H28FN3O5S — CID 175700421

About tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate (PubChem CID 175700421) has the molecular formula C25H28FN3O5S and a molecular weight of 501.58 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
• PubChem CID: 175700421
• Molecular Formula: C25H28FN3O5S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.17
• IUPAC Name: tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2c(C=O)cc3c(C4CCN(C(=O)OC(C)(C)C)CC4)c(F)cnc32)cc1
• InChI: InChI=1S/C25H28FN3O5S/c1-16-5-7-19(8-6-16)35(32,33)29-18(15-30)13-20-22(21(26)14-27-23(20)29)17-9-11-28(12-10-17)24(31)34-25(2,3)4/h5-8,13-15,17H,9-12H2,1-4H3
• InChIKey: UYBTUIGWCQQDRR-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 98.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate (CID 175700421) is tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2c(C=O)cc3c(C4CCN(C(=O)OC(C)(C)C)CC4)c(F)cnc32)cc1.

What is the InChIKey of tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate?

The InChIKey is UYBTUIGWCQQDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O5S/c1-16-5-7-19(8-6-16)35(32,33)29-18(15-30)13-20-22(21(26)14-27-23(20)29)17-9-11-28(12-10-17)24(31)34-25(2,3)4/h5-8,13-15,17H,9-12H2,1-4H3.

What are the key properties of tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175700421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).