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

C23H24F3N5O2 — CID 118092681

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

(2R)-3-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid (PubChem CID 118092681) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-3-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid
• PubChem CID: 118092681
• Molecular Formula: C23H24F3N5O2
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.19
• IUPAC Name: (2R)-3-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid
• SMILES: CCC(C)[C@@H](Nc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1)C(=O)O
• InChI: InChI=1S/C23H24F3N5O2/c1-4-14(3)20(21(32)33)31-19-6-5-15(12-28-19)16-9-13(2)10-17(11-16)29-22-27-8-7-18(30-22)23(24,25)26/h5-12,14,20H,4H2,1-3H3,(H,28,31)(H,32,33)(H,27,29,30)/t14?,20-/m1/s1
• InChIKey: HBPMTUNXIXSLRB-YBMSBYLISA-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 (2R)-3-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid?

The IUPAC name of (2R)-3-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid (CID 118092681) is (2R)-3-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid.

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

The canonical SMILES for (2R)-3-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid is CCC(C)[C@@H](Nc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1)C(=O)O.

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

The InChIKey is HBPMTUNXIXSLRB-YBMSBYLISA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-4-14(3)20(21(32)33)31-19-6-5-15(12-28-19)16-9-13(2)10-17(11-16)29-22-27-8-7-18(30-22)23(24,25)26/h5-12,14,20H,4H2,1-3H3,(H,28,31)(H,32,33)(H,27,29,30)/t14?,20-/m1/s1.

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

(2R)-3-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 (2R)-3-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid is sourced from PubChem (CID 118092681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).