2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid

C28H31FN4O6 — CID 139375049

About 2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid

2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid (PubChem CID 139375049) has the molecular formula C28H31FN4O6 and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid
• PubChem CID: 139375049
• Molecular Formula: C28H31FN4O6
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.22
• IUPAC Name: 2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid
• SMILES: COc1cccc(OC)c1-c1cc(N(C=O)C(C(=O)NCC(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1
• InChI: InChI=1S/C28H31FN4O6/c1-38-22-9-6-10-23(39-2)26(22)21-15-24(31-33(21)20-13-11-19(29)12-14-20)32(17-34)27(18-7-4-3-5-8-18)28(37)30-16-25(35)36/h6,9-15,17-18,27H,3-5,7-8,16H2,1-2H3,(H,30,37)(H,35,36)
• InChIKey: AJRHZBKWEPZRGD-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid (CID 139375049) is 2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid is COc1cccc(OC)c1-c1cc(N(C=O)C(C(=O)NCC(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1.

What is the InChIKey of 2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid?

The InChIKey is AJRHZBKWEPZRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O6/c1-38-22-9-6-10-23(39-2)26(22)21-15-24(31-33(21)20-13-11-19(29)12-14-20)32(17-34)27(18-7-4-3-5-8-18)28(37)30-16-25(35)36/h6,9-15,17-18,27H,3-5,7-8,16H2,1-2H3,(H,30,37)(H,35,36).

What are the key properties of 2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid?

2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid has a molecular weight of 538.58 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 139375049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).