4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate

C30H31F5N2O5 — CID 144825723

About 4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate

4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate (PubChem CID 144825723) has the molecular formula C30H31F5N2O5 and a molecular weight of 594.58 g/mol. Its IUPAC name is 4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate.

Molecular Properties

• Compound Name: 4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate
• PubChem CID: 144825723
• Molecular Formula: C30H31F5N2O5
• Molecular Weight: 594.58 g/mol
• Exact Mass: 594.22
• IUPAC Name: 4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate
• SMILES: CC(C)(O)CCOc1ncc(-c2cc(COc3cc4c(cn3)C3CC3C4)c(F)cc2C(F)(F)F)cc1F.CCOC=O
• InChI: InChI=1S/C27H25F5N2O3.C3H6O2/c1-26(2,35)3-4-36-25-23(29)8-16(11-34-25)19-7-17(22(28)10-21(19)27(30,31)32)13-37-24-9-15-5-14-6-18(14)20(15)12-33-24;1-2-5-3-4/h7-12,14,18,35H,3-6,13H2,1-2H3;3H,2H2,1H3
• InChIKey: OWBDDJYWUJTXID-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate?

The IUPAC name of 4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate (CID 144825723) is 4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate.

What is the SMILES notation for 4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate?

The canonical SMILES for 4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate is CC(C)(O)CCOc1ncc(-c2cc(COc3cc4c(cn3)C3CC3C4)c(F)cc2C(F)(F)F)cc1F.CCOC=O.

What is the InChIKey of 4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate?

The InChIKey is OWBDDJYWUJTXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N2O3.C3H6O2/c1-26(2,35)3-4-36-25-23(29)8-16(11-34-25)19-7-17(22(28)10-21(19)27(30,31)32)13-37-24-9-15-5-14-6-18(14)20(15)12-33-24;1-2-5-3-4/h7-12,14,18,35H,3-6,13H2,1-2H3;3H,2H2,1H3.

What are the key properties of 4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate?

4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate has a molecular weight of 594.58 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluoro-2-pyridinyl]oxy]-2-methylbutan-2-ol;ethyl formate is sourced from PubChem (CID 144825723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).