6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide

C22H26F3N5O2S — CID 123890621

About 6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide

6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide (PubChem CID 123890621) has the molecular formula C22H26F3N5O2S and a molecular weight of 481.54 g/mol. Its IUPAC name is 6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide
• PubChem CID: 123890621
• Molecular Formula: C22H26F3N5O2S
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.18
• IUPAC Name: 6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(F)CNc1cc(Nc2cc3scnc3cc2F)ncc1C(=O)NCC(F)C(C)(C)O
• InChI: InChI=1S/C22H26F3N5O2S/c1-21(2,25)10-28-14-7-19(30-15-6-17-16(5-13(15)23)29-11-33-17)26-8-12(14)20(31)27-9-18(24)22(3,4)32/h5-8,11,18,32H,9-10H2,1-4H3,(H,27,31)(H2,26,28,30)
• InChIKey: DYBFJZWIXNUGOZ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 99.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide?

The IUPAC name of 6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide (CID 123890621) is 6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide?

The canonical SMILES for 6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide is CC(C)(F)CNc1cc(Nc2cc3scnc3cc2F)ncc1C(=O)NCC(F)C(C)(C)O.

What is the InChIKey of 6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide?

The InChIKey is DYBFJZWIXNUGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2S/c1-21(2,25)10-28-14-7-19(30-15-6-17-16(5-13(15)23)29-11-33-17)26-8-12(14)20(31)27-9-18(24)22(3,4)32/h5-8,11,18,32H,9-10H2,1-4H3,(H,27,31)(H2,26,28,30).

What are the key properties of 6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide?

6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide has a molecular weight of 481.54 g/mol, XLogP of 4.57, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-fluoro-1,3-benzothiazol-6-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-fluoro-2-methylpropyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 123890621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).