2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol

C25H25F4N3O2 — CID 68821699

IUPAC2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol
SMILESCCCCCc1[nH]c(CO)cc1C(O)(c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)C(F)(F)F
InChIInChI=1S/C25H25F4N3O2/c1-2-3-4-5-22-20(13-18(14-33)30-22)24(34,25(27,28)29)16-8-11-21-19(12-16)23(32-31-21)15-6-9-17(26)10-7-15/h6-13,30,33-34H,2-5,14H2,1H3,(H,31,32)
InChIKeyAOWPLPRORZYFQP-UHFFFAOYSA-N
MW475.49 g/mol
LogP5.72
Rot. Bonds8

About 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol

2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol (PubChem CID 68821699) has the molecular formula C25H25F4N3O2 and a molecular weight of 475.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol
PubChem CID68821699
Molecular FormulaC25H25F4N3O2
Molecular Weight475.49 g/mol
Exact Mass475.19
IUPAC Name2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol
SMILESCCCCCc1[nH]c(CO)cc1C(O)(c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)C(F)(F)F
InChIInChI=1S/C25H25F4N3O2/c1-2-3-4-5-22-20(13-18(14-33)30-22)24(34,25(27,28)29)16-8-11-21-19(12-16)23(32-31-21)15-6-9-17(26)10-7-15/h6-13,30,33-34H,2-5,14H2,1H3,(H,31,32)
InChIKeyAOWPLPRORZYFQP-UHFFFAOYSA-N
XLogP5.72
TPSA84.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol (CID 68821699) is 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol is CCCCCc1[nH]c(CO)cc1C(O)(c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol?
The InChIKey is AOWPLPRORZYFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O2/c1-2-3-4-5-22-20(13-18(14-33)30-22)24(34,25(27,28)29)16-8-11-21-19(12-16)23(32-31-21)15-6-9-17(26)10-7-15/h6-13,30,33-34H,2-5,14H2,1H3,(H,31,32).
What are the key properties of 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol?
2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol has a molecular weight of 475.49 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[5-(hydroxymethyl)-2-pentyl-1H-pyrrol-3-yl]ethanol is sourced from PubChem (CID 68821699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).