2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid

C28H26FN5O2 — CID 158042042

About 2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 158042042) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid
• PubChem CID: 158042042
• Molecular Formula: C28H26FN5O2
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.21
• IUPAC Name: 2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid
• SMILES: CC(C)(CC#N)c1c(-c2cnn(C(C)(C)C(=O)O)c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
• InChI: InChI=1S/C28H26FN5O2/c1-27(2,9-10-30)25-24(19-15-32-33(16-19)28(3,4)26(35)36)22-11-17-13-31-14-18(17)12-23(22)34(25)21-7-5-20(29)6-8-21/h5-8,11-12,14-16H,9,13H2,1-4H3,(H,35,36)
• InChIKey: FILVZADLNXLQRQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 96.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid (CID 158042042) is 2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid is CC(C)(CC#N)c1c(-c2cnn(C(C)(C)C(=O)O)c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.

What is the InChIKey of 2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid?

The InChIKey is FILVZADLNXLQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-27(2,9-10-30)25-24(19-15-32-33(16-19)28(3,4)26(35)36)22-11-17-13-31-14-18(17)12-23(22)34(25)21-7-5-20(29)6-8-21/h5-8,11-12,14-16H,9,13H2,1-4H3,(H,35,36).

What are the key properties of 2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid?

2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 483.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 158042042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).