4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C28H25F2N3O4 — CID 174232976

About 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 174232976) has the molecular formula C28H25F2N3O4 and a molecular weight of 505.52 g/mol. Its IUPAC name is 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
• PubChem CID: 174232976
• Molecular Formula: C28H25F2N3O4
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.18
• IUPAC Name: 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
• SMILES: CCC(O)(COC)c1c(-c2ccc(C(=O)O)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(C)c1
• InChI: InChI=1S/C28H25F2N3O4/c1-4-28(36,14-37-3)26-22(16-5-7-17(8-6-16)27(34)35)23-21(12-18-13-31-32-25(18)24(23)30)33(26)19-9-10-20(29)15(2)11-19/h5-13,36H,4,14H2,1-3H3,(H,31,32)(H,34,35)
• InChIKey: OATWRUZDFPIBHF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 100.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

The IUPAC name of 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 174232976) is 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

What is the SMILES notation for 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

The canonical SMILES for 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CCC(O)(COC)c1c(-c2ccc(C(=O)O)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(C)c1.

What is the InChIKey of 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

The InChIKey is OATWRUZDFPIBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O4/c1-4-28(36,14-37-3)26-22(16-5-7-17(8-6-16)27(34)35)23-21(12-18-13-31-32-25(18)24(23)30)33(26)19-9-10-20(29)15(2)11-19/h5-13,36H,4,14H2,1-3H3,(H,31,32)(H,34,35).

What are the key properties of 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 505.52 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 174232976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).