5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C31H28F6N4O2 — CID 157127149

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 157127149) has the molecular formula C31H28F6N4O2 and a molecular weight of 602.58 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 157127149
• Molecular Formula: C31H28F6N4O2
• Molecular Weight: 602.58 g/mol
• Exact Mass: 602.21
• IUPAC Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CC(C)CC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1
• InChI: InChI=1S/C31H28F6N4O2/c1-17(2)10-26(41-9-7-28(40-41)31(35,36)37)27(42)15-20(11-18-12-21(32)16-22(33)13-18)29-23(4-3-8-39-29)19-5-6-25(34)24(14-19)30(38)43/h3-9,12-14,16-17,20,26H,10-11,15H2,1-2H3,(H2,38,43)/t20-,26?/m1/s1
• InChIKey: PIXGLRHYHXQOKJ-TUHVGIAZSA-N
• XLogP: 7.05
• TPSA: 90.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.58
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 157127149) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide is CC(C)CC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.

What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is PIXGLRHYHXQOKJ-TUHVGIAZSA-N. The full InChI is InChI=1S/C31H28F6N4O2/c1-17(2)10-26(41-9-7-28(40-41)31(35,36)37)27(42)15-20(11-18-12-21(32)16-22(33)13-18)29-23(4-3-8-39-29)19-5-6-25(34)24(14-19)30(38)43/h3-9,12-14,16-17,20,26H,10-11,15H2,1-2H3,(H2,38,43)/t20-,26?/m1/s1.

What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 602.58 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 157127149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).