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

C28H30FN3O3 — CID 146521986

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

4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 146521986) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 146521986
• Molecular Formula: C28H30FN3O3
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.23
• IUPAC Name: 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(-n2c(C3CCOCC3)c(C3CCC(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F
• InChI: InChI=1S/C28H30FN3O3/c1-16-12-21(6-7-23(16)29)32-25-13-20-15-30-31-24(20)14-22(25)26(27(32)18-8-10-35-11-9-18)17-2-4-19(5-3-17)28(33)34/h6-7,12-15,17-19H,2-5,8-11H2,1H3,(H,30,31)(H,33,34)
• InChIKey: VWXCHWCYELWENS-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 80.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (CID 146521986) is 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(C3CCC(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F.

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

The InChIKey is VWXCHWCYELWENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-16-12-21(6-7-23(16)29)32-25-13-20-15-30-31-24(20)14-22(25)26(27(32)18-8-10-35-11-9-18)17-2-4-19(5-3-17)28(33)34/h6-7,12-15,17-19H,2-5,8-11H2,1H3,(H,30,31)(H,33,34).

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

4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 475.56 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146521986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).