N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide

C27H34F2N6O4S — CID 176791644

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 176791644) has the molecular formula C27H34F2N6O4S and a molecular weight of 576.67 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide
• PubChem CID: 176791644
• Molecular Formula: C27H34F2N6O4S
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.23
• IUPAC Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide
• SMILES: CN1CCc2cc(C(=O)Nc3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nc(N3CC(F)(F)C3)c21
• InChI: InChI=1S/C27H34F2N6O4S/c1-33-9-4-18-14-21(30-24(23(18)33)35-16-27(28,29)17-35)25(37)31-20-3-2-19(32-40(38,39)13-12-36)15-22(20)34-10-7-26(5-6-26)8-11-34/h2-3,14-15,32,36H,4-13,16-17H2,1H3,(H,31,37)
• InChIKey: OJUUUJNTPIUSQD-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 118.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide?

The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide (CID 176791644) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide.

What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide?

The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide is CN1CCc2cc(C(=O)Nc3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nc(N3CC(F)(F)C3)c21.

What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide?

The InChIKey is OJUUUJNTPIUSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O4S/c1-33-9-4-18-14-21(30-24(23(18)33)35-16-27(28,29)17-35)25(37)31-20-3-2-19(32-40(38,39)13-12-36)15-22(20)34-10-7-26(5-6-26)8-11-34/h2-3,14-15,32,36H,4-13,16-17H2,1H3,(H,31,37).

What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide?

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 576.67 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3-difluoroazetidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 176791644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).