3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid

C28H33FN4O3 — CID 66777133

About 3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 66777133) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 66777133
• Molecular Formula: C28H33FN4O3
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.25
• IUPAC Name: 3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid
• SMILES: Cc1cc(F)ccc1-n1cc(C(Nc2ccc(C(=O)NCCC(=O)O)cc2)C2CCCCC2)c(C)n1
• InChI: InChI=1S/C28H33FN4O3/c1-18-16-22(29)10-13-25(18)33-17-24(19(2)32-33)27(20-6-4-3-5-7-20)31-23-11-8-21(9-12-23)28(36)30-15-14-26(34)35/h8-13,16-17,20,27,31H,3-7,14-15H2,1-2H3,(H,30,36)(H,34,35)
• InChIKey: SFUKYYFZADPNKY-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid (CID 66777133) is 3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid is Cc1cc(F)ccc1-n1cc(C(Nc2ccc(C(=O)NCCC(=O)O)cc2)C2CCCCC2)c(C)n1.

What is the InChIKey of 3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid?

The InChIKey is SFUKYYFZADPNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-18-16-22(29)10-13-25(18)33-17-24(19(2)32-33)27(20-6-4-3-5-7-20)31-23-11-8-21(9-12-23)28(36)30-15-14-26(34)35/h8-13,16-17,20,27,31H,3-7,14-15H2,1-2H3,(H,30,36)(H,34,35).

What are the key properties of 3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid?

3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 492.60 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 66777133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).