2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C24H17F5N6O2 — CID 170960226

About 2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 170960226) has the molecular formula C24H17F5N6O2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 170960226
• Molecular Formula: C24H17F5N6O2
• Molecular Weight: 516.43 g/mol
• Exact Mass: 516.13
• IUPAC Name: 2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: Cn1ncc2c(-c3cc(F)c(-n4c(=O)n(CC(=O)NCC(F)(F)F)c5ccccc54)c(F)c3)cncc21
• InChI: InChI=1S/C24H17F5N6O2/c1-33-20-10-30-8-14(15(20)9-32-33)13-6-16(25)22(17(26)7-13)35-19-5-3-2-4-18(19)34(23(35)37)11-21(36)31-12-24(27,28)29/h2-10H,11-12H2,1H3,(H,31,36)
• InChIKey: SBTFXXPHDOHXQC-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 86.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 170960226) is 2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is Cn1ncc2c(-c3cc(F)c(-n4c(=O)n(CC(=O)NCC(F)(F)F)c5ccccc54)c(F)c3)cncc21.

What is the InChIKey of 2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is SBTFXXPHDOHXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N6O2/c1-33-20-10-30-8-14(15(20)9-32-33)13-6-16(25)22(17(26)7-13)35-19-5-3-2-4-18(19)34(23(35)37)11-21(36)31-12-24(27,28)29/h2-10H,11-12H2,1H3,(H,31,36).

What are the key properties of 2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 516.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2,6-difluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 170960226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).