4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C27H30ClFN4O4 — CID 143817836

About 4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 143817836) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is 4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 143817836
• Molecular Formula: C27H30ClFN4O4
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.19
• IUPAC Name: 4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: C=C(/C=C(/C(=O)NCC12CCC(C(=O)O)(CC1)CC2)n1nccc1C)C(=O)NCc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C27H30ClFN4O4/c1-17(23(34)30-15-19-3-4-21(29)20(28)14-19)13-22(33-18(2)5-12-32-33)24(35)31-16-26-6-9-27(10-7-26,11-8-26)25(36)37/h3-5,12-14H,1,6-11,15-16H2,2H3,(H,30,34)(H,31,35)(H,36,37)/b22-13-
• InChIKey: QSVSERRLFPTBJU-XKZIYDEJSA-N
• XLogP: 4.24
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 143817836) is 4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is C=C(/C=C(/C(=O)NCC12CCC(C(=O)O)(CC1)CC2)n1nccc1C)C(=O)NCc1ccc(F)c(Cl)c1.

What is the InChIKey of 4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is QSVSERRLFPTBJU-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-17(23(34)30-15-19-3-4-21(29)20(28)14-19)13-22(33-18(2)5-12-32-33)24(35)31-16-26-6-9-27(10-7-26,11-8-26)25(36)37/h3-5,12-14H,1,6-11,15-16H2,2H3,(H,30,34)(H,31,35)(H,36,37)/b22-13-.

What are the key properties of 4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 529.01 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 143817836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).