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

C21H24F3N5O2S — CID 123773113

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

6-(1,3-benzothiazol-6-ylamino)-4-(2,2-difluoropropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 123773113) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-4-(2,2-difluoropropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-ylamino)-4-(2,2-difluoropropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• PubChem CID: 123773113
• Molecular Formula: C21H24F3N5O2S
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.16
• IUPAC Name: 6-(1,3-benzothiazol-6-ylamino)-4-(2,2-difluoropropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• SMILES: CC(F)(F)CNc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC(F)C(C)(C)O
• InChI: InChI=1S/C21H24F3N5O2S/c1-20(2,31)17(22)9-26-19(30)13-8-25-18(7-15(13)27-10-21(3,23)24)29-12-4-5-14-16(6-12)32-11-28-14/h4-8,11,17,31H,9-10H2,1-3H3,(H,26,30)(H2,25,27,29)
• InChIKey: PLMBLKAYJGSPNQ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 99.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	4.34
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)-4-(2,2-difluoropropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-(2,2-difluoropropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 123773113) is 6-(1,3-benzothiazol-6-ylamino)-4-(2,2-difluoropropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

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

The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-4-(2,2-difluoropropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(F)(F)CNc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC(F)C(C)(C)O.

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

The InChIKey is PLMBLKAYJGSPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-20(2,31)17(22)9-26-19(30)13-8-25-18(7-15(13)27-10-21(3,23)24)29-12-4-5-14-16(6-12)32-11-28-14/h4-8,11,17,31H,9-10H2,1-3H3,(H,26,30)(H2,25,27,29).

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

6-(1,3-benzothiazol-6-ylamino)-4-(2,2-difluoropropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 4.34, 9 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)-4-(2,2-difluoropropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 123773113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).