tert-butyl 2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;tert-butyl 2,4-dichloro-3-[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;dimethyl sulfate

C45H42Cl4F6N4O10S — CID 159822511

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

tert-butyl 2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;tert-butyl 2,4-dichloro-3-[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;dimethyl sulfate (PubChem CID 159822511) has the molecular formula C45H42Cl4F6N4O10S and a molecular weight of 1086.72 g/mol. Its IUPAC name is tert-butyl 2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;tert-butyl 2,4-dichloro-3-[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;dimethyl sulfate.

Molecular Properties

• Compound Name: tert-butyl 2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;tert-butyl 2,4-dichloro-3-[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;dimethyl sulfate
• PubChem CID: 159822511
• Molecular Formula: C45H42Cl4F6N4O10S
• Molecular Weight: 1086.72 g/mol
• Exact Mass: 1084.13
• IUPAC Name: tert-butyl 2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;tert-butyl 2,4-dichloro-3-[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;dimethyl sulfate
• SMILES: COS(=O)(=O)OC.Cc1cc(C(F)(F)F)nc2[nH]c(C(=O)c3c(Cl)ccc(C(=O)OC(C)(C)C)c3Cl)cc12.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)OC(C)(C)C)c1Cl)n2C
• InChI: InChI=1S/C22H19Cl2F3N2O3.C21H17Cl2F3N2O3.C2H6O4S/c1-10-8-15(22(25,26)27)28-19-12(10)9-14(29(19)5)18(30)16-13(23)7-6-11(17(16)24)20(31)32-21(2,3)4;1-9-7-14(21(24,25)26)28-18-11(9)8-13(27-18)17(29)15-12(22)6-5-10(16(15)23)19(30)31-20(2,3)4;1-5-7(3,4)6-2/h6-9H,1-5H3;5-8H,1-4H3,(H,27,28);1-2H3
• InChIKey: NMKOUKDXEUDOAG-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 185.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.72
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;tert-butyl 2,4-dichloro-3-[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;dimethyl sulfate (CID 159822511) is tert-butyl 2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;tert-butyl 2,4-dichloro-3-[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;dimethyl sulfate.

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

The canonical SMILES for tert-butyl 2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;tert-butyl 2,4-dichloro-3-[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;dimethyl sulfate is COS(=O)(=O)OC.Cc1cc(C(F)(F)F)nc2[nH]c(C(=O)c3c(Cl)ccc(C(=O)OC(C)(C)C)c3Cl)cc12.Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)OC(C)(C)C)c1Cl)n2C.

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

The InChIKey is NMKOUKDXEUDOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O3.C21H17Cl2F3N2O3.C2H6O4S/c1-10-8-15(22(25,26)27)28-19-12(10)9-14(29(19)5)18(30)16-13(23)7-6-11(17(16)24)20(31)32-21(2,3)4;1-9-7-14(21(24,25)26)28-18-11(9)8-13(27-18)17(29)15-12(22)6-5-10(16(15)23)19(30)31-20(2,3)4;1-5-7(3,4)6-2/h6-9H,1-5H3;5-8H,1-4H3,(H,27,28);1-2H3.

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

tert-butyl 2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;tert-butyl 2,4-dichloro-3-[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;dimethyl sulfate has a molecular weight of 1086.72 g/mol, XLogP of 12.30, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;tert-butyl 2,4-dichloro-3-[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate;dimethyl sulfate is sourced from PubChem (CID 159822511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).