N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide

C32H36F3N7O3S — CID 170328486

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 170328486) has the molecular formula C32H36F3N7O3S and a molecular weight of 655.75 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
• PubChem CID: 170328486
• Molecular Formula: C32H36F3N7O3S
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.26
• IUPAC Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
• SMILES: Cc1ccc2cc(-c3cn(-c4ccc(NS(=O)(=O)CCO)cc4N4CCC5(CC4)CC5)nn3)c(F)c(N3CCC(F)(F)CC3)c2n1
• InChI: InChI=1S/C32H36F3N7O3S/c1-21-2-3-22-18-24(28(33)30(29(22)36-21)41-14-10-32(34,35)11-15-41)25-20-42(39-37-25)26-5-4-23(38-46(44,45)17-16-43)19-27(26)40-12-8-31(6-7-31)9-13-40/h2-5,18-20,38,43H,6-17H2,1H3
• InChIKey: VGSBZTMMRCHABJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (CID 170328486) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide.

What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is Cc1ccc2cc(-c3cn(-c4ccc(NS(=O)(=O)CCO)cc4N4CCC5(CC4)CC5)nn3)c(F)c(N3CCC(F)(F)CC3)c2n1.

What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

The InChIKey is VGSBZTMMRCHABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O3S/c1-21-2-3-22-18-24(28(33)30(29(22)36-21)41-14-10-32(34,35)11-15-41)25-20-42(39-37-25)26-5-4-23(38-46(44,45)17-16-43)19-27(26)40-12-8-31(6-7-31)9-13-40/h2-5,18-20,38,43H,6-17H2,1H3.

What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 655.75 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[8-(4,4-difluoropiperidin-1-yl)-7-fluoro-2-methylquinolin-6-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 170328486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).