5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H27F6N5O2 — CID 90150233

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 90150233) has the molecular formula C30H27F6N5O2 and a molecular weight of 603.57 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 90150233
• Molecular Formula: C30H27F6N5O2
• Molecular Weight: 603.57 g/mol
• Exact Mass: 603.21
• IUPAC Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CC(C)Cc1cc(C(F)(F)F)nn1CC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
• InChI: InChI=1S/C30H27F6N5O2/c1-16(2)8-21-14-26(30(34,35)36)40-41(21)15-27(42)39-25(11-17-9-19(31)13-20(32)10-17)28-22(4-3-7-38-28)18-5-6-24(33)23(12-18)29(37)43/h3-7,9-10,12-14,16,25H,8,11,15H2,1-2H3,(H2,37,43)(H,39,42)
• InChIKey: ZKWXYRHGXSZVMQ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.57
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 90150233) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CC(C)Cc1cc(C(F)(F)F)nn1CC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.

What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is ZKWXYRHGXSZVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N5O2/c1-16(2)8-21-14-26(30(34,35)36)40-41(21)15-27(42)39-25(11-17-9-19(31)13-20(32)10-17)28-22(4-3-7-38-28)18-5-6-24(33)23(12-18)29(37)43/h3-7,9-10,12-14,16,25H,8,11,15H2,1-2H3,(H2,37,43)(H,39,42).

What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 603.57 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 90150233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).