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

C36H42F5N3O4 — CID 176789337

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

3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-[5-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176789337) has the molecular formula C36H42F5N3O4 and a molecular weight of 675.74 g/mol. Its IUPAC name is 3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-[5-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-[5-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176789337
• Molecular Formula: C36H42F5N3O4
• Molecular Weight: 675.74 g/mol
• Exact Mass: 675.31
• IUPAC Name: 3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-[5-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• SMILES: Cc1cc(-c2c(C)cc(F)cc2C)cc(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CC3CCCN3C)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C36H42F5N3O4/c1-19(2)10-30(44-18-24(14-26-8-7-9-43(26)6)28(16-31(44)45)36(39,40)41)35(48)42-29(17-32(46)47)27-15-23(11-22(5)34(27)38)33-20(3)12-25(37)13-21(33)4/h11-13,15-16,18-19,26,29-30H,7-10,14,17H2,1-6H3,(H,42,48)(H,46,47)
• InChIKey: AWVLCIUATMNPQE-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.74
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-[5-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176789337) is 3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-[5-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-[5-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is Cc1cc(-c2c(C)cc(F)cc2C)cc(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CC3CCCN3C)c(C(F)(F)F)cc2=O)c1F.

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

The InChIKey is AWVLCIUATMNPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F5N3O4/c1-19(2)10-30(44-18-24(14-26-8-7-9-43(26)6)28(16-31(44)45)36(39,40)41)35(48)42-29(17-32(46)47)27-15-23(11-22(5)34(27)38)33-20(3)12-25(37)13-21(33)4/h11-13,15-16,18-19,26,29-30H,7-10,14,17H2,1-6H3,(H,42,48)(H,46,47).

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

3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-[5-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 675.74 g/mol, XLogP of 7.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-[5-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).