5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide

C23H23F4N5O2S2 — CID 146430478

About 5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide

5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 146430478) has the molecular formula C23H23F4N5O2S2 and a molecular weight of 541.60 g/mol. Its IUPAC name is 5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide
• PubChem CID: 146430478
• Molecular Formula: C23H23F4N5O2S2
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.12
• IUPAC Name: 5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide
• SMILES: O=S(=O)(Nc1cscn1)c1ccc(NCc2c(F)cccc2CN2C3CCC2CC3)c(C(F)(F)F)n1
• InChI: InChI=1S/C23H23F4N5O2S2/c24-18-3-1-2-14(11-32-15-4-5-16(32)7-6-15)17(18)10-28-19-8-9-21(30-22(19)23(25,26)27)36(33,34)31-20-12-35-13-29-20/h1-3,8-9,12-13,15-16,28,31H,4-7,10-11H2
• InChIKey: VDQQRBITCJGILG-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide?

The IUPAC name of 5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide (CID 146430478) is 5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide.

What is the SMILES notation for 5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide?

The canonical SMILES for 5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide is O=S(=O)(Nc1cscn1)c1ccc(NCc2c(F)cccc2CN2C3CCC2CC3)c(C(F)(F)F)n1.

What is the InChIKey of 5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide?

The InChIKey is VDQQRBITCJGILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O2S2/c24-18-3-1-2-14(11-32-15-4-5-16(32)7-6-15)17(18)10-28-19-8-9-21(30-22(19)23(25,26)27)36(33,34)31-20-12-35-13-29-20/h1-3,8-9,12-13,15-16,28,31H,4-7,10-11H2.

What are the key properties of 5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide?

5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 541.60 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 146430478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).