1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid

C55H59F5N4O4 — CID 151435666

About 1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid

1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid (PubChem CID 151435666) has the molecular formula C55H59F5N4O4 and a molecular weight of 935.09 g/mol. Its IUPAC name is 1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid
• PubChem CID: 151435666
• Molecular Formula: C55H59F5N4O4
• Molecular Weight: 935.09 g/mol
• Exact Mass: 934.45
• IUPAC Name: 1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid
• SMILES: CCCCCCCCCCOc1ccc(-c2ccc(-c3c(Oc4c(F)cc(F)cc4-c4cccc(-n5ncc(C(=O)O)c5CCCCCCCCCC(F)(F)F)n4)[nH]c4ccccc34)cc2)cc1
• InChI: InChI=1S/C55H59F5N4O4/c1-2-3-4-5-6-10-13-18-34-67-42-31-29-39(30-32-42)38-25-27-40(28-26-38)51-43-20-15-16-21-47(43)63-53(51)68-52-44(35-41(56)36-46(52)57)48-22-19-24-50(62-48)64-49(45(37-61-64)54(65)66)23-14-11-8-7-9-12-17-33-55(58,59)60/h15-16,19-22,24-32,35-37,63H,2-14,17-18,23,33-34H2,1H3,(H,65,66)
• InChIKey: PDLBYNBILQGXEI-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.09
LogP ≤ 5	16.26
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 1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid (CID 151435666) is 1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid is CCCCCCCCCCOc1ccc(-c2ccc(-c3c(Oc4c(F)cc(F)cc4-c4cccc(-n5ncc(C(=O)O)c5CCCCCCCCCC(F)(F)F)n4)[nH]c4ccccc34)cc2)cc1.

What is the InChIKey of 1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid?

The InChIKey is PDLBYNBILQGXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59F5N4O4/c1-2-3-4-5-6-10-13-18-34-67-42-31-29-39(30-32-42)38-25-27-40(28-26-38)51-43-20-15-16-21-47(43)63-53(51)68-52-44(35-41(56)36-46(52)57)48-22-19-24-50(62-48)64-49(45(37-61-64)54(65)66)23-14-11-8-7-9-12-17-33-55(58,59)60/h15-16,19-22,24-32,35-37,63H,2-14,17-18,23,33-34H2,1H3,(H,65,66).

What are the key properties of 1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid?

1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid has a molecular weight of 935.09 g/mol, XLogP of 16.26, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[[3-[4-(4-decoxyphenyl)phenyl]-1H-indol-2-yl]oxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 151435666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).