2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid

C28H29FN6O2 — CID 155734744

About 2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid

2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 155734744) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid
• PubChem CID: 155734744
• Molecular Formula: C28H29FN6O2
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.23
• IUPAC Name: 2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid
• SMILES: [H]/N=C/c1cc2c(cc1N)c(-c1cn(C(C)(C)C(=O)O)nc1C)c(C(C)(C)CC#N)n2-c1ccc(F)cc1
• InChI: InChI=1S/C28H29FN6O2/c1-16-21(15-34(33-16)28(4,5)26(36)37)24-20-13-22(32)17(14-31)12-23(20)35(19-8-6-18(29)7-9-19)25(24)27(2,3)10-11-30/h6-9,12-15,31H,10,32H2,1-5H3,(H,36,37)/b31-14+
• InChIKey: MWAKISJGDMIRHQ-XAZZYMPDSA-N
• XLogP: 5.53
• TPSA: 133.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid (CID 155734744) is 2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid is [H]/N=C/c1cc2c(cc1N)c(-c1cn(C(C)(C)C(=O)O)nc1C)c(C(C)(C)CC#N)n2-c1ccc(F)cc1.

What is the InChIKey of 2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid?

The InChIKey is MWAKISJGDMIRHQ-XAZZYMPDSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-16-21(15-34(33-16)28(4,5)26(36)37)24-20-13-22(32)17(14-31)12-23(20)35(19-8-6-18(29)7-9-19)25(24)27(2,3)10-11-30/h6-9,12-15,31H,10,32H2,1-5H3,(H,36,37)/b31-14+.

What are the key properties of 2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid?

2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 500.58 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 155734744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).