4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid

C30H36F3N3O3 — CID 162091168

About 4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid

4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid (PubChem CID 162091168) has the molecular formula C30H36F3N3O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid
• PubChem CID: 162091168
• Molecular Formula: C30H36F3N3O3
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.27
• IUPAC Name: 4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid
• SMILES: Cc1cc(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)CCCC4)n(C)n2)cc(C(C)(C)C(F)(F)F)c1
• InChI: InChI=1S/C30H36F3N3O3/c1-19-13-21(15-23(14-19)29(2,3)30(31,32)33)22(17-28(37)38)16-25-18-27(36(4)35-25)39-12-11-24-10-9-20-7-5-6-8-26(20)34-24/h9-10,13-15,18,22H,5-8,11-12,16-17H2,1-4H3,(H,37,38)
• InChIKey: ZDQAHGDWJZXNJD-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid?

The IUPAC name of 4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid (CID 162091168) is 4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid.

What is the SMILES notation for 4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid?

The canonical SMILES for 4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid is Cc1cc(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)CCCC4)n(C)n2)cc(C(C)(C)C(F)(F)F)c1.

What is the InChIKey of 4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid?

The InChIKey is ZDQAHGDWJZXNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O3/c1-19-13-21(15-23(14-19)29(2,3)30(31,32)33)22(17-28(37)38)16-25-18-27(36(4)35-25)39-12-11-24-10-9-20-7-5-6-8-26(20)34-24/h9-10,13-15,18,22H,5-8,11-12,16-17H2,1-4H3,(H,37,38).

What are the key properties of 4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid?

4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid has a molecular weight of 543.63 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 162091168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).