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

C26H24F2N4O2 — CID 168755035

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

3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 168755035) has the molecular formula C26H24F2N4O2 and a molecular weight of 462.50 g/mol. Its IUPAC name is 3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 168755035
• Molecular Formula: C26H24F2N4O2
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.19
• IUPAC Name: 3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CC(c2c(C(C)(C)CC#N)n(-c3ccc(F)cc3)c3cc4cn[nH]c4c(F)c23)C1
• InChI: InChI=1S/C26H24F2N4O2/c1-25(2,8-9-29)23-19(15-11-26(3,12-15)24(33)34)20-18(10-14-13-30-31-22(14)21(20)28)32(23)17-6-4-16(27)5-7-17/h4-7,10,13,15H,8,11-12H2,1-3H3,(H,30,31)(H,33,34)
• InChIKey: KAJYNHAQJBHYKL-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 94.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid (CID 168755035) is 3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid.

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

The canonical SMILES for 3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CC(c2c(C(C)(C)CC#N)n(-c3ccc(F)cc3)c3cc4cn[nH]c4c(F)c23)C1.

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

The InChIKey is KAJYNHAQJBHYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O2/c1-25(2,8-9-29)23-19(15-11-26(3,12-15)24(33)34)20-18(10-14-13-30-31-22(14)21(20)28)32(23)17-6-4-16(27)5-7-17/h4-7,10,13,15H,8,11-12H2,1-3H3,(H,30,31)(H,33,34).

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

3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 462.50 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 168755035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).