1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine

C25H29F3N6O5S — CID 154997942

About 1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine

1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine (PubChem CID 154997942) has the molecular formula C25H29F3N6O5S and a molecular weight of 582.61 g/mol. Its IUPAC name is 1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine.

Molecular Properties

• Compound Name: 1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine
• PubChem CID: 154997942
• Molecular Formula: C25H29F3N6O5S
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.19
• IUPAC Name: 1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine
• SMILES: Nc1cc(N)c2c(C(F)(F)F)cn(-c3ccc(S(=O)(=O)N4CCC(N5CCOCC5)CC4)c4c3OCCO4)c2n1
• InChI: InChI=1S/C25H29F3N6O5S/c26-25(27,28)16-14-34(24-21(16)17(29)13-20(30)31-24)18-1-2-19(23-22(18)38-11-12-39-23)40(35,36)33-5-3-15(4-6-33)32-7-9-37-10-8-32/h1-2,13-15H,3-12H2,(H4,29,30,31)
• InChIKey: MMFXAEYQXSZUOL-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 138.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine?

The IUPAC name of 1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine (CID 154997942) is 1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine.

What is the SMILES notation for 1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine?

The canonical SMILES for 1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine is Nc1cc(N)c2c(C(F)(F)F)cn(-c3ccc(S(=O)(=O)N4CCC(N5CCOCC5)CC4)c4c3OCCO4)c2n1.

What is the InChIKey of 1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine?

The InChIKey is MMFXAEYQXSZUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O5S/c26-25(27,28)16-14-34(24-21(16)17(29)13-20(30)31-24)18-1-2-19(23-22(18)38-11-12-39-23)40(35,36)33-5-3-15(4-6-33)32-7-9-37-10-8-32/h1-2,13-15H,3-12H2,(H4,29,30,31).

What are the key properties of 1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine?

1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine has a molecular weight of 582.61 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine-4,6-diamine is sourced from PubChem (CID 154997942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).