3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C27H21F2N3O3 — CID 155317852

IUPAC3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1
InChIInChI=1S/C27H21F2N3O3/c28-19-1-3-21(4-2-19)32-24-12-18-14-30-31-23(18)13-22(24)25(26(32)15-5-7-35-8-6-15)16-9-17(27(33)34)11-20(29)10-16/h1-4,9-15H,5-8H2,(H,30,31)(H,33,34)
InChIKeyHPJQOYCUVLILBA-UHFFFAOYSA-N
MW473.48 g/mol
LogP6.04
Rot. Bonds4

About 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155317852) has the molecular formula C27H21F2N3O3 and a molecular weight of 473.48 g/mol. Its IUPAC name is 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155317852
Molecular FormulaC27H21F2N3O3
Molecular Weight473.48 g/mol
Exact Mass473.16
IUPAC Name3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1
InChIInChI=1S/C27H21F2N3O3/c28-19-1-3-21(4-2-19)32-24-12-18-14-30-31-23(18)13-22(24)25(26(32)15-5-7-35-8-6-15)16-9-17(27(33)34)11-20(29)10-16/h1-4,9-15H,5-8H2,(H,30,31)(H,33,34)
InChIKeyHPJQOYCUVLILBA-UHFFFAOYSA-N
XLogP6.04
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155317852) is 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is O=C(O)c1cc(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1.
What is the InChIKey of 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is HPJQOYCUVLILBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O3/c28-19-1-3-21(4-2-19)32-24-12-18-14-30-31-23(18)13-22(24)25(26(32)15-5-7-35-8-6-15)16-9-17(27(33)34)11-20(29)10-16/h1-4,9-15H,5-8H2,(H,30,31)(H,33,34).
What are the key properties of 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 473.48 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155317852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).