6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one

C28H26F2N8O2S — CID 177184617

About 6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one

6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184617) has the molecular formula C28H26F2N8O2S and a molecular weight of 576.63 g/mol. Its IUPAC name is 6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 177184617
• Molecular Formula: C28H26F2N8O2S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.19
• IUPAC Name: 6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
• SMILES: Cn1cc(-c2cc3nc(-c4cncs4)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1
• InChI: InChI=1S/C28H26F2N8O2S/c1-28(40)12-37(13-28)22-6-16(5-21-24(22)36(4)27(39)35(21)3)38-20-8-18(25(29)30)17(15-9-32-34(2)11-15)7-19(20)33-26(38)23-10-31-14-41-23/h5-11,14,25,40H,12-13H2,1-4H3
• InChIKey: WPHNEZBVASQZHL-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?

The IUPAC name of 6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (CID 177184617) is 6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one.

What is the SMILES notation for 6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?

The canonical SMILES for 6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is Cn1cc(-c2cc3nc(-c4cncs4)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1.

What is the InChIKey of 6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?

The InChIKey is WPHNEZBVASQZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N8O2S/c1-28(40)12-37(13-28)22-6-16(5-21-24(22)36(4)27(39)35(21)3)38-20-8-18(25(29)30)17(15-9-32-34(2)11-15)7-19(20)33-26(38)23-10-31-14-41-23/h5-11,14,25,40H,12-13H2,1-4H3.

What are the key properties of 6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?

6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 576.63 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).