(3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

C35H40F5N3O4 — CID 176789306

About (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

(3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176789306) has the molecular formula C35H40F5N3O4 and a molecular weight of 661.71 g/mol. Its IUPAC name is (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176789306
• Molecular Formula: C35H40F5N3O4
• Molecular Weight: 661.71 g/mol
• Exact Mass: 661.29
• IUPAC Name: (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• SMILES: Cc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(CC3CN(C)C3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C35H40F5N3O4/c1-18(2)7-29(43-17-24(11-22-15-42(6)16-22)27(13-30(43)44)35(38,39)40)34(47)41-28(14-31(45)46)26-12-23(8-21(5)33(26)37)32-19(3)9-25(36)10-20(32)4/h8-10,12-13,17-18,22,28-29H,7,11,14-16H2,1-6H3,(H,41,47)(H,45,46)/t28-,29+/m0/s1
• InChIKey: JZDRWRYHQQCZFF-URLMMPGGSA-N
• XLogP: 6.76
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.71
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176789306) is (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is Cc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(CC3CN(C)C3)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The InChIKey is JZDRWRYHQQCZFF-URLMMPGGSA-N. The full InChI is InChI=1S/C35H40F5N3O4/c1-18(2)7-29(43-17-24(11-22-15-42(6)16-22)27(13-30(43)44)35(38,39)40)34(47)41-28(14-31(45)46)26-12-23(8-21(5)33(26)37)32-19(3)9-25(36)10-20(32)4/h8-10,12-13,17-18,22,28-29H,7,11,14-16H2,1-6H3,(H,41,47)(H,45,46)/t28-,29+/m0/s1.

What are the key properties of (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

(3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 661.71 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).