2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid

C36H44FN3O4 — CID 126627255

About 2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid

2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid (PubChem CID 126627255) has the molecular formula C36H44FN3O4 and a molecular weight of 601.76 g/mol. Its IUPAC name is 2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid
• PubChem CID: 126627255
• Molecular Formula: C36H44FN3O4
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.33
• IUPAC Name: 2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid
• SMILES: CCCCOc1ccc(C)c(F)c1-c1cccc(-c2cc3c(N4CCC(C)(OCCC)CC4)c(CC(=O)O)c(C)cn3n2)c1
• InChI: InChI=1S/C36H44FN3O4/c1-6-8-19-43-31-13-12-24(3)34(37)33(31)27-11-9-10-26(20-27)29-22-30-35(28(21-32(41)42)25(4)23-40(30)38-29)39-16-14-36(5,15-17-39)44-18-7-2/h9-13,20,22-23H,6-8,14-19,21H2,1-5H3,(H,41,42)
• InChIKey: WGYRSQGNIUKWPL-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 76.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
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 2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid?

The IUPAC name of 2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid (CID 126627255) is 2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid is CCCCOc1ccc(C)c(F)c1-c1cccc(-c2cc3c(N4CCC(C)(OCCC)CC4)c(CC(=O)O)c(C)cn3n2)c1.

What is the InChIKey of 2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid?

The InChIKey is WGYRSQGNIUKWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN3O4/c1-6-8-19-43-31-13-12-24(3)34(37)33(31)27-11-9-10-26(20-27)29-22-30-35(28(21-32(41)42)25(4)23-40(30)38-29)39-16-14-36(5,15-17-39)44-18-7-2/h9-13,20,22-23H,6-8,14-19,21H2,1-5H3,(H,41,42).

What are the key properties of 2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid?

2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid has a molecular weight of 601.76 g/mol, XLogP of 8.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(6-butoxy-2-fluoro-3-methylphenyl)phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid is sourced from PubChem (CID 126627255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).