5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C₆₁H₅₆F₁₂N₁₀O₄ — CID 159847811

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 159847811) has the molecular formula C₆₁H₅₆F₁₂N₁₀O₄ and a molecular weight of 1221.16 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 159847811
• Molecular Formula: C₆₁H₅₆F₁₂N₁₀O₄
• Molecular Weight: 1221.16 g/mol
• Exact Mass: 1220.43
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H](CC(C)C)n2ccc(C(F)(F)F)n2)ccc1F
• InChI: InChI=1S/C31H29F6N5O2.C30H27F6N5O2/c1-17(2)11-26(42-10-8-27(41-42)31(35,36)37)30(44)40-25(14-18-12-20(32)16-21(33)13-18)28-22(5-4-9-39-28)19-6-7-24(34)23(15-19)29(43)38-3;1-16(2)10-25(41-9-7-26(40-41)30(34,35)36)29(43)39-24(13-17-11-19(31)15-20(32)12-17)27-21(4-3-8-38-27)18-5-6-23(33)22(14-18)28(37)42/h4-10,12-13,15-17,25-26H,11,14H2,1-3H3,(H,38,43)(H,40,44);3-9,11-12,14-16,24-25H,10,13H2,1-2H3,(H2,37,42)(H,39,43)/t25-,26+;24-,25-/m00/s1
• InChIKey: NPNOXGHQIGQAND-YVWYJLCLSA-N
• XLogP: 12.60
• TPSA: 191.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.16
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 159847811) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CC(C)C[C@@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H](CC(C)C)n2ccc(C(F)(F)F)n2)ccc1F.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The InChIKey is NPNOXGHQIGQAND-YVWYJLCLSA-N. The full InChI is InChI=1S/C31H29F6N5O2.C30H27F6N5O2/c1-17(2)11-26(42-10-8-27(41-42)31(35,36)37)30(44)40-25(14-18-12-20(32)16-21(33)13-18)28-22(5-4-9-39-28)19-6-7-24(34)23(15-19)29(43)38-3;1-16(2)10-25(41-9-7-26(40-41)30(34,35)36)29(43)39-24(13-17-11-19(31)15-20(32)12-17)27-21(4-3-8-38-27)18-5-6-23(33)22(14-18)28(37)42/h4-10,12-13,15-17,25-26H,11,14H2,1-3H3,(H,38,43)(H,40,44);3-9,11-12,14-16,24-25H,10,13H2,1-2H3,(H2,37,42)(H,39,43)/t25-,26+;24-,25-/m00/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 1221.16 g/mol, XLogP of 12.60, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 159847811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159847811 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.