(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone

C28H34N6O4S — CID 166764349

About (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone

(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone (PubChem CID 166764349) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone
• PubChem CID: 166764349
• Molecular Formula: C28H34N6O4S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.24
• IUPAC Name: (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CCCC(N)C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CCS(C)(=O)=O)c12
• InChI: InChI=1S/C28H34N6O4S/c1-38-24-15-20(28(35)32-10-4-6-21(29)17-32)13-22-25(24)33(11-12-39(2,36)37)27(31-22)23-14-19-5-3-9-30-26(19)34(23)16-18-7-8-18/h3,5,9,13-15,18,21H,4,6-8,10-12,16-17,29H2,1-2H3
• InChIKey: LVDGWCQRCSYUDL-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 125.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone?

The IUPAC name of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone (CID 166764349) is (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone.

What is the SMILES notation for (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone?

The canonical SMILES for (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone is COc1cc(C(=O)N2CCCC(N)C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CCS(C)(=O)=O)c12.

What is the InChIKey of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone?

The InChIKey is LVDGWCQRCSYUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-38-24-15-20(28(35)32-10-4-6-21(29)17-32)13-22-25(24)33(11-12-39(2,36)37)27(31-22)23-14-19-5-3-9-30-26(19)34(23)16-18-7-8-18/h3,5,9,13-15,18,21H,4,6-8,10-12,16-17,29H2,1-2H3.

What are the key properties of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone?

(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone has a molecular weight of 550.69 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone is sourced from PubChem (CID 166764349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).