[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone

C25H24F2N4O3S — CID 118127753

About [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone

[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 118127753) has the molecular formula C25H24F2N4O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
• PubChem CID: 118127753
• Molecular Formula: C25H24F2N4O3S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.15
• IUPAC Name: [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
• SMILES: COc1cc2nc([C@]3(C)CCCN3C(=O)c3nc(C)sc3-c3cc(F)cc(F)c3)[nH]c2cc1OC
• InChI: InChI=1S/C25H24F2N4O3S/c1-13-28-21(22(35-13)14-8-15(26)10-16(27)9-14)23(32)31-7-5-6-25(31,2)24-29-17-11-19(33-3)20(34-4)12-18(17)30-24/h8-12H,5-7H2,1-4H3,(H,29,30)/t25-/m0/s1
• InChIKey: PPRDGSMIGCVYHT-VWLOTQADSA-N
• XLogP: 5.44
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?

The IUPAC name of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone (CID 118127753) is [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone.

What is the SMILES notation for [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?

The canonical SMILES for [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone is COc1cc2nc([C@]3(C)CCCN3C(=O)c3nc(C)sc3-c3cc(F)cc(F)c3)[nH]c2cc1OC.

What is the InChIKey of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?

The InChIKey is PPRDGSMIGCVYHT-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24F2N4O3S/c1-13-28-21(22(35-13)14-8-15(26)10-16(27)9-14)23(32)31-7-5-6-25(31,2)24-29-17-11-19(33-3)20(34-4)12-18(17)30-24/h8-12H,5-7H2,1-4H3,(H,29,30)/t25-/m0/s1.

What are the key properties of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?

[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 498.56 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).