(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid

C26H22F3N3O5 — CID 146366249

About (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid

(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 146366249) has the molecular formula C26H22F3N3O5 and a molecular weight of 513.47 g/mol. Its IUPAC name is (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid
• PubChem CID: 146366249
• Molecular Formula: C26H22F3N3O5
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.15
• IUPAC Name: (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid
• SMILES: Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3O)C(=O)O)cc2)c(=O)n1C
• InChI: InChI=1S/C26H22F3N3O5/c1-13-11-17(26(27,28)29)20(24(35)32(13)2)15-9-7-14(8-10-15)12-19(25(36)37)31-23(34)21-22(33)16-5-3-4-6-18(16)30-21/h3-11,19,30,33H,12H2,1-2H3,(H,31,34)(H,36,37)/t19-/m0/s1
• InChIKey: NGIMIGHFUOMSLA-IBGZPJMESA-N
• XLogP: 3.99
• TPSA: 124.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid (CID 146366249) is (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3O)C(=O)O)cc2)c(=O)n1C.

What is the InChIKey of (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid?

The InChIKey is NGIMIGHFUOMSLA-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22F3N3O5/c1-13-11-17(26(27,28)29)20(24(35)32(13)2)15-9-7-14(8-10-15)12-19(25(36)37)31-23(34)21-22(33)16-5-3-4-6-18(16)30-21/h3-11,19,30,33H,12H2,1-2H3,(H,31,34)(H,36,37)/t19-/m0/s1.

What are the key properties of (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid?

(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 513.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 146366249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).