2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide

C31H25Cl2N5O2 — CID 121399157

About 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide

2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide (PubChem CID 121399157) has the molecular formula C31H25Cl2N5O2 and a molecular weight of 570.48 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide
• PubChem CID: 121399157
• Molecular Formula: C31H25Cl2N5O2
• Molecular Weight: 570.48 g/mol
• Exact Mass: 569.14
• IUPAC Name: 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide
• SMILES: Cc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc5c(c4)CNC5=O)cc3Cl)c3ccccc3)[nH]c2cc1C
• InChI: InChI=1S/C31H25Cl2N5O2/c1-16-8-25-26(9-17(16)2)38-29(37-25)22(18-6-4-3-5-7-18)15-36-30(39)27-23(32)11-19(12-24(27)33)20-10-21-14-35-31(40)28(21)34-13-20/h3-13,22H,14-15H2,1-2H3,(H,35,40)(H,36,39)(H,37,38)
• InChIKey: RYPRNVALDAJGRJ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide?

The IUPAC name of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide (CID 121399157) is 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide.

What is the SMILES notation for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide?

The canonical SMILES for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide is Cc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc5c(c4)CNC5=O)cc3Cl)c3ccccc3)[nH]c2cc1C.

What is the InChIKey of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide?

The InChIKey is RYPRNVALDAJGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2N5O2/c1-16-8-25-26(9-17(16)2)38-29(37-25)22(18-6-4-3-5-7-18)15-36-30(39)27-23(32)11-19(12-24(27)33)20-10-21-14-35-31(40)28(21)34-13-20/h3-13,22H,14-15H2,1-2H3,(H,35,40)(H,36,39)(H,37,38).

What are the key properties of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide?

2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide has a molecular weight of 570.48 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)benzamide is sourced from PubChem (CID 121399157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).