6-(1,3-benzothiazol-6-ylamino)-4-[4-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C25H24F3N5O3S — CID 90155008

About 6-(1,3-benzothiazol-6-ylamino)-4-[4-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-4-[4-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 90155008) has the molecular formula C25H24F3N5O3S and a molecular weight of 531.56 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-4-[4-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-ylamino)-4-[4-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 90155008
• Molecular Formula: C25H24F3N5O3S
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.16
• IUPAC Name: 6-(1,3-benzothiazol-6-ylamino)-4-[4-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1Nc1ccc(OC(F)F)cc1
• InChI: InChI=1S/C25H24F3N5O3S/c1-25(2,35)21(26)12-30-23(34)17-11-29-22(33-15-5-8-18-20(9-15)37-13-31-18)10-19(17)32-14-3-6-16(7-4-14)36-24(27)28/h3-11,13,21,24,35H,12H2,1-2H3,(H,30,34)(H2,29,32,33)/t21-/m1/s1
• InChIKey: MIHMTFBZDOAZIS-OAQYLSRUSA-N
• XLogP: 5.62
• TPSA: 108.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[4-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 90155008) is 6-(1,3-benzothiazol-6-ylamino)-4-[4-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-4-[4-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1Nc1ccc(OC(F)F)cc1.

What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-4-[4-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is MIHMTFBZDOAZIS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24F3N5O3S/c1-25(2,35)21(26)12-30-23(34)17-11-29-22(33-15-5-8-18-20(9-15)37-13-31-18)10-19(17)32-14-3-6-16(7-4-14)36-24(27)28/h3-11,13,21,24,35H,12H2,1-2H3,(H,30,34)(H2,29,32,33)/t21-/m1/s1.

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

6-(1,3-benzothiazol-6-ylamino)-4-[4-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 5.62, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-ylamino)-4-[4-(difluoromethoxy)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 90155008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).