(2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate

C30H34ClF3N4O4 — CID 146234872

About (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate

(2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate (PubChem CID 146234872) has the molecular formula C30H34ClF3N4O4 and a molecular weight of 607.07 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
• PubChem CID: 146234872
• Molecular Formula: C30H34ClF3N4O4
• Molecular Weight: 607.07 g/mol
• Exact Mass: 606.22
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
• SMILES: Cn1nc(CC(CC(=O)OC(=O)C(F)(F)F)c2cc(C(C)(C)C)ccc2Cl)cc1OCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C30H34ClF3N4O4/c1-29(2,3)20-8-10-24(31)23(16-20)19(15-26(39)42-28(40)30(32,33)34)14-22-17-25(38(4)37-22)41-13-11-21-9-7-18-6-5-12-35-27(18)36-21/h7-10,16-17,19H,5-6,11-15H2,1-4H3,(H,35,36)
• InChIKey: NIJLJNLNYFPPCD-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.07
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate (CID 146234872) is (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate is Cn1nc(CC(CC(=O)OC(=O)C(F)(F)F)c2cc(C(C)(C)C)ccc2Cl)cc1OCCc1ccc2c(n1)NCCC2.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate?

The InChIKey is NIJLJNLNYFPPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N4O4/c1-29(2,3)20-8-10-24(31)23(16-20)19(15-26(39)42-28(40)30(32,33)34)14-22-17-25(38(4)37-22)41-13-11-21-9-7-18-6-5-12-35-27(18)36-21/h7-10,16-17,19H,5-6,11-15H2,1-4H3,(H,35,36).

What are the key properties of (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate?

(2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate has a molecular weight of 607.07 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-(5-tert-butyl-2-chlorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate is sourced from PubChem (CID 146234872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).