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

C43H44Cl4F6N6O8S — CID 159842360

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

tert-butyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;dimethyl sulfate (PubChem CID 159842360) has the molecular formula C43H44Cl4F6N6O8S and a molecular weight of 1060.73 g/mol. Its IUPAC name is tert-butyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;dimethyl sulfate.

Molecular Properties

• Compound Name: tert-butyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;dimethyl sulfate
• PubChem CID: 159842360
• Molecular Formula: C43H44Cl4F6N6O8S
• Molecular Weight: 1060.73 g/mol
• Exact Mass: 1058.16
• IUPAC Name: tert-butyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;dimethyl sulfate
• SMILES: COS(=O)(=O)OC.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)n2C
• InChI: InChI=1S/C21H20Cl2F3N3O2.C20H18Cl2F3N3O2.C2H6O4S/c1-10-6-15(21(24,25)26)28-18-12(10)7-11(29(18)5)8-13-16(22)14(9-27-17(13)23)19(30)31-20(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;1-5-7(3,4)6-2/h6-7,9H,8H2,1-5H3;5-6,8H,7H2,1-4H3,(H,27,28);1-2H3
• InChIKey: NOVMFDDJZFAEAY-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 177.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.73
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;dimethyl sulfate (CID 159842360) is tert-butyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;dimethyl sulfate.

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

The canonical SMILES for tert-butyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;dimethyl sulfate is COS(=O)(=O)OC.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)n2C.

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

The InChIKey is NOVMFDDJZFAEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N3O2.C20H18Cl2F3N3O2.C2H6O4S/c1-10-6-15(21(24,25)26)28-18-12(10)7-11(29(18)5)8-13-16(22)14(9-27-17(13)23)19(30)31-20(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;1-5-7(3,4)6-2/h6-7,9H,8H2,1-5H3;5-6,8H,7H2,1-4H3,(H,27,28);1-2H3.

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

tert-butyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;dimethyl sulfate has a molecular weight of 1060.73 g/mol, XLogP of 11.81, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;tert-butyl 4,6-dichloro-5-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate;dimethyl sulfate is sourced from PubChem (CID 159842360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).