N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

C22H24N4O5S — CID 172560557

About N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 172560557) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
• PubChem CID: 172560557
• Molecular Formula: C22H24N4O5S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.15
• IUPAC Name: N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
• SMILES: CC(=O)Nc1cc2c(-c3nc(S(C)(=O)=O)cc4c3OCC(C3CCC3)O4)cn(C)c2cn1
• InChI: InChI=1S/C22H24N4O5S/c1-12(27)24-19-7-14-15(10-26(2)16(14)9-23-19)21-22-17(8-20(25-21)32(3,28)29)31-18(11-30-22)13-5-4-6-13/h7-10,13,18H,4-6,11H2,1-3H3,(H,23,24,27)
• InChIKey: PKWSCYBBXYNKRM-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?

The IUPAC name of N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 172560557) is N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.

What is the SMILES notation for N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?

The canonical SMILES for N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is CC(=O)Nc1cc2c(-c3nc(S(C)(=O)=O)cc4c3OCC(C3CCC3)O4)cn(C)c2cn1.

What is the InChIKey of N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?

The InChIKey is PKWSCYBBXYNKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-12(27)24-19-7-14-15(10-26(2)16(14)9-23-19)21-22-17(8-20(25-21)32(3,28)29)31-18(11-30-22)13-5-4-6-13/h7-10,13,18H,4-6,11H2,1-3H3,(H,23,24,27).

What are the key properties of N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?

N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 456.52 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 172560557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).