4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide

C65H44F9N9O5 — CID 123404979

About 4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide

4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide (PubChem CID 123404979) has the molecular formula C65H44F9N9O5 and a molecular weight of 1202.11 g/mol. Its IUPAC name is 4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide
• PubChem CID: 123404979
• Molecular Formula: C65H44F9N9O5
• Molecular Weight: 1202.11 g/mol
• Exact Mass: 1201.33
• IUPAC Name: 4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide
• SMILES: O=C(Nc1cnn(Cc2cccc(-c3cc(F)c(C(=O)Nc4cnn(Cc5ccccc5OCc5ccc(-c6cc(F)c(C(=O)Nc7cnn(Cc8ccccc8OC(F)(F)F)c7)c(F)c6)cc5)c4)c(F)c3)c2-c2ccccc2)c1)c1c(F)cccc1F
• InChI: InChI=1S/C65H44F9N9O5/c66-50-16-9-17-51(67)59(50)62(84)78-48-30-77-83(36-48)33-43-14-8-15-49(58(43)40-10-2-1-3-11-40)45-26-54(70)61(55(71)27-45)64(86)80-46-28-75-81(34-46)31-41-12-4-6-18-56(41)87-37-38-20-22-39(23-21-38)44-24-52(68)60(53(69)25-44)63(85)79-47-29-76-82(35-47)32-42-13-5-7-19-57(42)88-65(72,73)74/h1-30,34-36H,31-33,37H2,(H,78,84)(H,79,85)(H,80,86)
• InChIKey: JUINQNQGXKXAIL-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 159.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.11
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide?

The IUPAC name of 4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide (CID 123404979) is 4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide.

What is the SMILES notation for 4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide?

The canonical SMILES for 4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide is O=C(Nc1cnn(Cc2cccc(-c3cc(F)c(C(=O)Nc4cnn(Cc5ccccc5OCc5ccc(-c6cc(F)c(C(=O)Nc7cnn(Cc8ccccc8OC(F)(F)F)c7)c(F)c6)cc5)c4)c(F)c3)c2-c2ccccc2)c1)c1c(F)cccc1F.

What is the InChIKey of 4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide?

The InChIKey is JUINQNQGXKXAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H44F9N9O5/c66-50-16-9-17-51(67)59(50)62(84)78-48-30-77-83(36-48)33-43-14-8-15-49(58(43)40-10-2-1-3-11-40)45-26-54(70)61(55(71)27-45)64(86)80-46-28-75-81(34-46)31-41-12-4-6-18-56(41)87-37-38-20-22-39(23-21-38)44-24-52(68)60(53(69)25-44)63(85)79-47-29-76-82(35-47)32-42-13-5-7-19-57(42)88-65(72,73)74/h1-30,34-36H,31-33,37H2,(H,78,84)(H,79,85)(H,80,86).

What are the key properties of 4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide?

4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide has a molecular weight of 1202.11 g/mol, XLogP of 14.49, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[[4-[[4-[3-[[4-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-2-phenylphenyl]-2,6-difluorobenzoyl]amino]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]-2,6-difluoro-N-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 123404979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).