6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide

C21H23F4N5O2S — CID 123318265

About 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide (PubChem CID 123318265) has the molecular formula C21H23F4N5O2S and a molecular weight of 485.51 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 123318265
• Molecular Formula: C21H23F4N5O2S
• Molecular Weight: 485.51 g/mol
• Exact Mass: 485.15
• IUPAC Name: 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC(F)C(C)(C)O)C(F)(F)F
• InChI: InChI=1S/C21H23F4N5O2S/c1-11(21(23,24)25)29-15-7-18(30-12-4-5-14-16(6-12)33-10-28-14)26-8-13(15)19(31)27-9-17(22)20(2,3)32/h4-8,10-11,17,32H,9H2,1-3H3,(H,27,31)(H2,26,29,30)
• InChIKey: UGQADEYYFQTQJW-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 99.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.51
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide (CID 123318265) is 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide is CC(Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC(F)C(C)(C)O)C(F)(F)F.

What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide?

The InChIKey is UGQADEYYFQTQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5O2S/c1-11(21(23,24)25)29-15-7-18(30-12-4-5-14-16(6-12)33-10-28-14)26-8-13(15)19(31)27-9-17(22)20(2,3)32/h4-8,10-11,17,32H,9H2,1-3H3,(H,27,31)(H2,26,29,30).

What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide?

6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 4.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 123318265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).