6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen

C28H40FN5O3S — CID 160513499

About 6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen

6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen (PubChem CID 160513499) has the molecular formula C28H40FN5O3S and a molecular weight of 545.73 g/mol. Its IUPAC name is 6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen
• PubChem CID: 160513499
• Molecular Formula: C28H40FN5O3S
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.28
• IUPAC Name: 6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(CNS(=O)(=O)c3cccc(N)n3)c(N3CCCC34CCC4)n2)c1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H34FN5O3S.3H2/c1-19(2)18-37-23-15-21(14-22(29)16-23)24-9-8-20(17-31-38(35,36)26-7-3-6-25(30)33-26)27(32-24)34-13-5-12-28(34)10-4-11-28;;;/h3,6-9,14-16,19,31H,4-5,10-13,17-18H2,1-2H3,(H2,30,33);3*1H
• InChIKey: QTIPNPBQVAYWNR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen?

The IUPAC name of 6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen (CID 160513499) is 6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen.

What is the SMILES notation for 6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen?

The canonical SMILES for 6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen is CC(C)COc1cc(F)cc(-c2ccc(CNS(=O)(=O)c3cccc(N)n3)c(N3CCCC34CCC4)n2)c1.[H][H].[H][H].[H][H].

What is the InChIKey of 6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen?

The InChIKey is QTIPNPBQVAYWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3S.3H2/c1-19(2)18-37-23-15-21(14-22(29)16-23)24-9-8-20(17-31-38(35,36)26-7-3-6-25(30)33-26)27(32-24)34-13-5-12-28(34)10-4-11-28;;;/h3,6-9,14-16,19,31H,4-5,10-13,17-18H2,1-2H3,(H2,30,33);3*1H.

What are the key properties of 6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen?

6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen has a molecular weight of 545.73 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[[2-(5-azaspiro[3.4]octan-5-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl]pyridine-2-sulfonamide;molecular hydrogen is sourced from PubChem (CID 160513499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).