9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid

C29H26F4N2O5 — CID 155149002

About 9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid

9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid (PubChem CID 155149002) has the molecular formula C29H26F4N2O5 and a molecular weight of 558.53 g/mol. Its IUPAC name is 9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid.

Molecular Properties

• Compound Name: 9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid
• PubChem CID: 155149002
• Molecular Formula: C29H26F4N2O5
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.18
• IUPAC Name: 9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid
• SMILES: CC(C)(O)CCCOc1cc(C(F)(F)F)c(-c2ccc(F)c(COc3cc4c(cn3)C3C5C4C35C(=O)O)c2)cn1
• InChI: InChI=1S/C29H26F4N2O5/c1-27(2,38)6-3-7-39-22-10-19(29(31,32)33)17(11-34-22)14-4-5-20(30)15(8-14)13-40-21-9-16-18(12-35-21)24-25-23(16)28(24,25)26(36)37/h4-5,8-12,23-25,38H,3,6-7,13H2,1-2H3,(H,36,37)
• InChIKey: CBRQUAWSZLGXOK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 101.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid?

The IUPAC name of 9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid (CID 155149002) is 9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid.

What is the SMILES notation for 9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid?

The canonical SMILES for 9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid is CC(C)(O)CCCOc1cc(C(F)(F)F)c(-c2ccc(F)c(COc3cc4c(cn3)C3C5C4C35C(=O)O)c2)cn1.

What is the InChIKey of 9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid?

The InChIKey is CBRQUAWSZLGXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N2O5/c1-27(2,38)6-3-7-39-22-10-19(29(31,32)33)17(11-34-22)14-4-5-20(30)15(8-14)13-40-21-9-16-18(12-35-21)24-25-23(16)28(24,25)26(36)37/h4-5,8-12,23-25,38H,3,6-7,13H2,1-2H3,(H,36,37).

What are the key properties of 9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid?

9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid has a molecular weight of 558.53 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid is sourced from PubChem (CID 155149002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).