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

C27H27F2N3O3 — CID 166782594

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

3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 166782594) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is 3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 166782594
• Molecular Formula: C27H27F2N3O3
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.20
• IUPAC Name: 3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: Cc1cc(-n2c(C3CCOCC3)c(C3CC(C)(C(=O)O)C3)c3c(F)c4[nH]ncc4cc32)ccc1F
• InChI: InChI=1S/C27H27F2N3O3/c1-14-9-18(3-4-19(14)28)32-20-10-16-13-30-31-24(16)23(29)22(20)21(17-11-27(2,12-17)26(33)34)25(32)15-5-7-35-8-6-15/h3-4,9-10,13,15,17H,5-8,11-12H2,1-2H3,(H,30,31)(H,33,34)
• InChIKey: IHQSVWFDWDKFCH-UHFFFAOYSA-N
• XLogP: 5.96
• 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	479.53
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid (CID 166782594) is 3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid.

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

The canonical SMILES for 3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(C3CC(C)(C(=O)O)C3)c3c(F)c4[nH]ncc4cc32)ccc1F.

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

The InChIKey is IHQSVWFDWDKFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-14-9-18(3-4-19(14)28)32-20-10-16-13-30-31-24(16)23(29)22(20)21(17-11-27(2,12-17)26(33)34)25(32)15-5-7-35-8-6-15/h3-4,9-10,13,15,17H,5-8,11-12H2,1-2H3,(H,30,31)(H,33,34).

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

3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 479.53 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 166782594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).