tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate

C26H22Cl2F3N3O3S — CID 149092836

About tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate

tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate (PubChem CID 149092836) has the molecular formula C26H22Cl2F3N3O3S and a molecular weight of 584.45 g/mol. Its IUPAC name is tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate
• PubChem CID: 149092836
• Molecular Formula: C26H22Cl2F3N3O3S
• Molecular Weight: 584.45 g/mol
• Exact Mass: 583.07
• IUPAC Name: tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate
• SMILES: Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)c1ccccc1
• InChI: InChI=1S/C26H22Cl2F3N3O3S/c1-14-10-20(26(29,30)31)33-23-17(14)11-15(34(23)38(36)16-8-6-5-7-9-16)12-18-21(27)19(13-32-22(18)28)24(35)37-25(2,3)4/h5-11,13H,12H2,1-4H3
• InChIKey: QSSVADKGBYTLCV-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 74.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.45
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate?

The IUPAC name of tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate (CID 149092836) is tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate.

What is the SMILES notation for tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate?

The canonical SMILES for tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate is Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)c1ccccc1.

What is the InChIKey of tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate?

The InChIKey is QSSVADKGBYTLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N3O3S/c1-14-10-20(26(29,30)31)33-23-17(14)11-15(34(23)38(36)16-8-6-5-7-9-16)12-18-21(27)19(13-32-22(18)28)24(35)37-25(2,3)4/h5-11,13H,12H2,1-4H3.

What are the key properties of tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate?

tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate has a molecular weight of 584.45 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 149092836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).