[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;dimethyl sulfate

C43H42Cl4F6N8O8S — CID 160739443

About [3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;dimethyl sulfate

[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;dimethyl sulfate (PubChem CID 160739443) has the molecular formula C43H42Cl4F6N8O8S and a molecular weight of 1086.72 g/mol. Its IUPAC name is [3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;dimethyl sulfate.

Molecular Properties

• Compound Name: [3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;dimethyl sulfate
• PubChem CID: 160739443
• Molecular Formula: C43H42Cl4F6N8O8S
• Molecular Weight: 1086.72 g/mol
• Exact Mass: 1084.15
• IUPAC Name: [3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;dimethyl sulfate
• SMILES: COS(=O)(=O)OC.Cc1cc(C(F)(F)F)nc2[nH]c(Cc3c(Cl)cnc(C(=O)N4CCOCC4)c3Cl)cc12.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2C
• InChI: InChI=1S/C21H19Cl2F3N4O2.C20H17Cl2F3N4O2.C2H6O4S/c1-11-7-16(21(24,25)26)28-19-13(11)8-12(29(19)2)9-14-15(22)10-27-18(17(14)23)20(31)30-3-5-32-6-4-30;1-10-6-15(20(23,24)25)28-18-12(10)7-11(27-18)8-13-14(21)9-26-17(16(13)22)19(30)29-2-4-31-5-3-29;1-5-7(3,4)6-2/h7-8,10H,3-6,9H2,1-2H3;6-7,9H,2-5,8H2,1H3,(H,27,28);1-2H3
• InChIKey: RVJNHWUSDFLMLH-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 183.96 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	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of [3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;dimethyl sulfate (CID 160739443) is [3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;dimethyl sulfate.

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

The canonical SMILES for [3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;dimethyl sulfate is COS(=O)(=O)OC.Cc1cc(C(F)(F)F)nc2[nH]c(Cc3c(Cl)cnc(C(=O)N4CCOCC4)c3Cl)cc12.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2C.

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

The InChIKey is RVJNHWUSDFLMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O2.C20H17Cl2F3N4O2.C2H6O4S/c1-11-7-16(21(24,25)26)28-19-13(11)8-12(29(19)2)9-14-15(22)10-27-18(17(14)23)20(31)30-3-5-32-6-4-30;1-10-6-15(20(23,24)25)28-18-12(10)7-11(27-18)8-13-14(21)9-26-17(16(13)22)19(30)29-2-4-31-5-3-29;1-5-7(3,4)6-2/h7-8,10H,3-6,9H2,1-2H3;6-7,9H,2-5,8H2,1H3,(H,27,28);1-2H3.

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

[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;dimethyl sulfate has a molecular weight of 1086.72 g/mol, XLogP of 8.84, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;dimethyl sulfate is sourced from PubChem (CID 160739443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).