[2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate

C28H24F3N3O6S — CID 87524415

About [2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate

[2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87524415) has the molecular formula C28H24F3N3O6S and a molecular weight of 587.58 g/mol. Its IUPAC name is [2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 87524415
• Molecular Formula: C28H24F3N3O6S
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.13
• IUPAC Name: [2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate
• SMILES: O=C(Cc1cccc(OCc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)c1)OC(=O)C(F)(F)F
• InChI: InChI=1S/C28H24F3N3O6S/c29-28(30,31)27(36)40-25(35)15-18-4-3-5-21(14-18)39-17-20-16-24-23(10-11-32-26(24)33-20)19-6-8-22(9-7-19)41(37,38)34-12-1-2-13-34/h3-11,14,16H,1-2,12-13,15,17H2,(H,32,33)
• InChIKey: YIFQJUWLRZNYQR-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 118.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate (CID 87524415) is [2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate is O=C(Cc1cccc(OCc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)c1)OC(=O)C(F)(F)F.

What is the InChIKey of [2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate?

The InChIKey is YIFQJUWLRZNYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O6S/c29-28(30,31)27(36)40-25(35)15-18-4-3-5-21(14-18)39-17-20-16-24-23(10-11-32-26(24)33-20)19-6-8-22(9-7-19)41(37,38)34-12-1-2-13-34/h3-11,14,16H,1-2,12-13,15,17H2,(H,32,33).

What are the key properties of [2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate?

[2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 587.58 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87524415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).