2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C29H37FN6O4S — CID 176791712

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 176791712) has the molecular formula C29H37FN6O4S and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 176791712
• Molecular Formula: C29H37FN6O4S
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.26
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: Cn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(F)CC3)c21
• InChI: InChI=1S/C29H37FN6O4S/c1-34-11-4-20-18-25(31-27(26(20)34)36-12-5-21(30)6-13-36)32-28(38)23-3-2-22(33-41(39,40)17-16-37)19-24(23)35-14-9-29(7-8-29)10-15-35/h2-4,11,18-19,21,33,37H,5-10,12-17H2,1H3,(H,31,32,38)
• InChIKey: RJYRBPDDGASZRA-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 119.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 176791712) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(F)CC3)c21.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is RJYRBPDDGASZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O4S/c1-34-11-4-20-18-25(31-27(26(20)34)36-12-5-21(30)6-13-36)32-28(38)23-3-2-22(33-41(39,40)17-16-37)19-24(23)35-14-9-29(7-8-29)10-15-35/h2-4,11,18-19,21,33,37H,5-10,12-17H2,1H3,(H,31,32,38).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 584.72 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 176791712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).