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

C25H19F2N3O2 — CID 155285117

IUPAC2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)c1c(-c2ccc(C(=O)O)c(F)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H19F2N3O2/c1-13(2)24-23(14-3-8-18(25(31)32)20(27)9-14)19-11-21-15(12-28-29-21)10-22(19)30(24)17-6-4-16(26)5-7-17/h3-13H,1-2H3,(H,28,29)(H,31,32)
InChIKeyACZGARKFKPUSTL-UHFFFAOYSA-N
MW431.44 g/mol
LogP6.27
Rot. Bonds4

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

2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285117) has the molecular formula C25H19F2N3O2 and a molecular weight of 431.44 g/mol. Its IUPAC name is 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285117
Molecular FormulaC25H19F2N3O2
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)c1c(-c2ccc(C(=O)O)c(F)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H19F2N3O2/c1-13(2)24-23(14-3-8-18(25(31)32)20(27)9-14)19-11-21-15(12-28-29-21)10-22(19)30(24)17-6-4-16(26)5-7-17/h3-13H,1-2H3,(H,28,29)(H,31,32)
InChIKeyACZGARKFKPUSTL-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 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285117) is 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)c1c(-c2ccc(C(=O)O)c(F)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is ACZGARKFKPUSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O2/c1-13(2)24-23(14-3-8-18(25(31)32)20(27)9-14)19-11-21-15(12-28-29-21)10-22(19)30(24)17-6-4-16(26)5-7-17/h3-13H,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
2-fluoro-4-[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 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).