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

C22H21F2N3O2 — CID 146486212

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

3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 146486212) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
• PubChem CID: 146486212
• Molecular Formula: C22H21F2N3O2
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.16
• IUPAC Name: 3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
• SMILES: Cc1cc(-n2c(C(C)C)c(CCC(=O)O)c3c(F)c4[nH]ncc4cc32)ccc1F
• InChI: InChI=1S/C22H21F2N3O2/c1-11(2)22-15(5-7-18(28)29)19-17(9-13-10-25-26-21(13)20(19)24)27(22)14-4-6-16(23)12(3)8-14/h4,6,8-11H,5,7H2,1-3H3,(H,25,26)(H,28,29)
• InChIKey: BAAQXHAOGRVGLY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 70.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 146486212) is 3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

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

The canonical SMILES for 3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is Cc1cc(-n2c(C(C)C)c(CCC(=O)O)c3c(F)c4[nH]ncc4cc32)ccc1F.

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

The InChIKey is BAAQXHAOGRVGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-11(2)22-15(5-7-18(28)29)19-17(9-13-10-25-26-21(13)20(19)24)27(22)14-4-6-16(23)12(3)8-14/h4,6,8-11H,5,7H2,1-3H3,(H,25,26)(H,28,29).

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

3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 397.43 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 146486212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).