tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate

C46H40Cl4F6N6O6S — CID 161382676

About tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate

tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate (PubChem CID 161382676) has the molecular formula C46H40Cl4F6N6O6S and a molecular weight of 1060.73 g/mol. Its IUPAC name is tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate
• PubChem CID: 161382676
• Molecular Formula: C46H40Cl4F6N6O6S
• Molecular Weight: 1060.73 g/mol
• Exact Mass: 1058.14
• IUPAC Name: tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate
• SMILES: Cc1cc(C(F)(F)F)nc2[nH]c(Cc3c(Cl)ncc(C(=O)OC(C)(C)C)c3Cl)cc12.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H22Cl2F3N3O4S.C20H18Cl2F3N3O2/c1-14-10-20(26(29,30)31)33-23-17(14)11-15(34(23)39(36,37)16-8-6-5-7-9-16)12-18-21(27)19(13-32-22(18)28)24(35)38-25(2,3)4;1-9-5-14(20(23,24)25)28-17-11(9)6-10(27-17)7-12-15(21)13(8-26-16(12)22)18(29)30-19(2,3)4/h5-11,13H,12H2,1-4H3;5-6,8H,7H2,1-4H3,(H,27,28)
• InChIKey: VRXQLEVGWHRUFW-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 159.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.73
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate?

The IUPAC name of tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate (CID 161382676) is tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate.

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

The canonical SMILES for tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate is Cc1cc(C(F)(F)F)nc2[nH]c(Cc3c(Cl)ncc(C(=O)OC(C)(C)C)c3Cl)cc12.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1.

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

The InChIKey is VRXQLEVGWHRUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N3O4S.C20H18Cl2F3N3O2/c1-14-10-20(26(29,30)31)33-23-17(14)11-15(34(23)39(36,37)16-8-6-5-7-9-16)12-18-21(27)19(13-32-22(18)28)24(35)38-25(2,3)4;1-9-5-14(20(23,24)25)28-17-11(9)6-10(27-17)7-12-15(21)13(8-26-16(12)22)18(29)30-19(2,3)4/h5-11,13H,12H2,1-4H3;5-6,8H,7H2,1-4H3,(H,27,28).

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

tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate has a molecular weight of 1060.73 g/mol, XLogP of 12.99, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 161382676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).