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

C25H19F2N3O2 — CID 155285003

IUPAC3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)c1c(-c2cc(F)cc(C(=O)O)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H19F2N3O2/c1-13(2)24-23(14-7-15(25(31)32)9-18(27)8-14)20-11-21-16(12-28-29-21)10-22(20)30(24)19-5-3-17(26)4-6-19/h3-13H,1-2H3,(H,28,29)(H,31,32)
InChIKeyAUJAEYVAKZKNQK-UHFFFAOYSA-N
MW431.44 g/mol
LogP6.27
Rot. Bonds4

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

3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285003) has the molecular formula C25H19F2N3O2 and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285003
Molecular FormulaC25H19F2N3O2
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)c1c(-c2cc(F)cc(C(=O)O)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H19F2N3O2/c1-13(2)24-23(14-7-15(25(31)32)9-18(27)8-14)20-11-21-16(12-28-29-21)10-22(20)30(24)19-5-3-17(26)4-6-19/h3-13H,1-2H3,(H,28,29)(H,31,32)
InChIKeyAUJAEYVAKZKNQK-UHFFFAOYSA-N
XLogP6.27
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285003) is 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)c1c(-c2cc(F)cc(C(=O)O)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is AUJAEYVAKZKNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O2/c1-13(2)24-23(14-7-15(25(31)32)9-18(27)8-14)20-11-21-16(12-28-29-21)10-22(20)30(24)19-5-3-17(26)4-6-19/h3-13H,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 431.44 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).