2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid

C25H22F3N3O4 — CID 126567028

About 2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid

2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid (PubChem CID 126567028) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 126567028
• Molecular Formula: C25H22F3N3O4
• Molecular Weight: 485.46 g/mol
• Exact Mass: 485.16
• IUPAC Name: 2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
• SMILES: COc1c(C#N)cc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)cc1C(C)(C)C(=O)O
• InChI: InChI=1S/C25H22F3N3O4/c1-24(2,23(32)33)20-11-17(10-18(12-29)22(20)34-3)16-7-8-21(31-14-16)30-13-15-5-4-6-19(9-15)35-25(26,27)28/h4-11,14H,13H2,1-3H3,(H,30,31)(H,32,33)
• InChIKey: UOEHAZFICHMWGV-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 104.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.46
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid (CID 126567028) is 2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid is COc1c(C#N)cc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)cc1C(C)(C)C(=O)O.

What is the InChIKey of 2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

The InChIKey is UOEHAZFICHMWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c1-24(2,23(32)33)20-11-17(10-18(12-29)22(20)34-3)16-7-8-21(31-14-16)30-13-15-5-4-6-19(9-15)35-25(26,27)28/h4-11,14H,13H2,1-3H3,(H,30,31)(H,32,33).

What are the key properties of 2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid has a molecular weight of 485.46 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 126567028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).