2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide

C33H22F7N7O3 — CID 20760183

About 2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide

2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide (PubChem CID 20760183) has the molecular formula C33H22F7N7O3 and a molecular weight of 697.57 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide
• PubChem CID: 20760183
• Molecular Formula: C33H22F7N7O3
• Molecular Weight: 697.57 g/mol
• Exact Mass: 697.17
• IUPAC Name: 2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide
• SMILES: Cc1nccn1Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(NC(=O)C(F)(F)F)c5c4)c3C2=O)c(F)c1
• InChI: InChI=1S/C33H22F7N7O3/c1-17-41-11-13-45(17)16-19-4-2-3-5-21(19)18-6-8-25(24(34)14-18)46-12-10-22-27(30(46)48)47(43-28(22)32(35,36)37)20-7-9-26-23(15-20)29(44-50-26)42-31(49)33(38,39)40/h2-9,11,13-15H,10,12,16H2,1H3,(H,42,44,49)
• InChIKey: IHUSMPIGNZMGDM-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.57
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide (CID 20760183) is 2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide is Cc1nccn1Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(NC(=O)C(F)(F)F)c5c4)c3C2=O)c(F)c1.

What is the InChIKey of 2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide?

The InChIKey is IHUSMPIGNZMGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F7N7O3/c1-17-41-11-13-45(17)16-19-4-2-3-5-21(19)18-6-8-25(24(34)14-18)46-12-10-22-27(30(46)48)47(43-28(22)32(35,36)37)20-7-9-26-23(15-20)29(44-50-26)42-31(49)33(38,39)40/h2-9,11,13-15H,10,12,16H2,1H3,(H,42,44,49).

What are the key properties of 2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide?

2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide has a molecular weight of 697.57 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[5-[6-[2-fluoro-4-[2-[(2-methylimidazol-1-yl)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-1,2-benzoxazol-3-yl]acetamide is sourced from PubChem (CID 20760183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).