4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid

C₂₃H₂₄F₃N₅O₂ — CID 121426695

About 4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid

4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid (PubChem CID 121426695) has the molecular formula C₂₃H₂₄F₃N₅O₂ and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid
• PubChem CID: 121426695
• Molecular Formula: C₂₃H₂₄F₃N₅O₂
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.19
• IUPAC Name: 4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(NC(CC(C)C)C(=O)O)nc2)c1
• InChI: InChI=1S/C23H24F3N5O2/c1-13(2)8-18(21(32)33)30-20-5-4-15(12-28-20)16-9-14(3)10-17(11-16)29-22-27-7-6-19(31-22)23(24,25)26/h4-7,9-13,18H,8H2,1-3H3,(H,28,30)(H,32,33)(H,27,29,31)
• InChIKey: XOHXDQKVRHZYOM-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid?

The IUPAC name of 4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid (CID 121426695) is 4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid.

What is the SMILES notation for 4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid?

The canonical SMILES for 4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(NC(CC(C)C)C(=O)O)nc2)c1.

What is the InChIKey of 4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid?

The InChIKey is XOHXDQKVRHZYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-13(2)8-18(21(32)33)30-20-5-4-15(12-28-20)16-9-14(3)10-17(11-16)29-22-27-7-6-19(31-22)23(24,25)26/h4-7,9-13,18H,8H2,1-3H3,(H,28,30)(H,32,33)(H,27,29,31).

What are the key properties of 4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid?

4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid has a molecular weight of 459.47 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid is sourced from PubChem (CID 121426695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121426695 — identifiers, structure, computed properties (public domain)

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