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

C28H28F2N4O2 — CID 168755079

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid (PubChem CID 168755079) has the molecular formula C28H28F2N4O2 and a molecular weight of 490.55 g/mol. Its IUPAC name is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid
• PubChem CID: 168755079
• Molecular Formula: C28H28F2N4O2
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.22
• IUPAC Name: 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid
• SMILES: Cc1cc(-n2c(C(C)(C)CC#N)c(C3CCC(F)(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F
• InChI: InChI=1S/C28H28F2N4O2/c1-16-12-19(4-5-21(16)29)34-23-13-18-15-32-33-22(18)14-20(23)24(25(34)27(2,3)10-11-31)17-6-8-28(30,9-7-17)26(35)36/h4-5,12-15,17H,6-10H2,1-3H3,(H,32,33)(H,35,36)
• InChIKey: XNKFIMHOAXIPKC-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 94.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid (CID 168755079) is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid.

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

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

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

The InChIKey is XNKFIMHOAXIPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O2/c1-16-12-19(4-5-21(16)29)34-23-13-18-15-32-33-22(18)14-20(23)24(25(34)27(2,3)10-11-31)17-6-8-28(30,9-7-17)26(35)36/h4-5,12-15,17H,6-10H2,1-3H3,(H,32,33)(H,35,36).

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid has a molecular weight of 490.55 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 168755079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).