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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C55H56ClF3N8O8 — CID 143817835

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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 143817835) has the molecular formula C55H56ClF3N8O8 and a molecular weight of 1049.55 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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 143817835
• Molecular Formula: C55H56ClF3N8O8
• Molecular Weight: 1049.55 g/mol
• Exact Mass: 1048.39
• 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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: C=C(/C=C(/C(=O)NC1CCc2c1ccc(C(=O)O)c2C)n1nccc1C)C(=O)NCc1ccc(F)c(F)c1.C=C(/C=C(/C(=O)NCC12CCC(C(=O)O)(CC1)CC2)n1nccc1C)C(=O)NCc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H26F2N4O4.C27H30ClFN4O4/c1-15(26(35)31-14-18-4-8-22(29)23(30)13-18)12-25(34-16(2)10-11-32-34)27(36)33-24-9-7-19-17(3)20(28(37)38)5-6-21(19)24;1-17(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/h4-6,8,10-13,24H,1,7,9,14H2,2-3H3,(H,31,35)(H,33,36)(H,37,38);3-5,12-14H,1,6-11,15-16H2,2H3,(H,30,34)(H,31,35)(H,36,37)/b25-12-;22-13-
• InChIKey: LNVVNLQIYXVBHR-XUSONNOKSA-N
• XLogP: 8.23
• TPSA: 226.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.55
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 143817835) 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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is C=C(/C=C(/C(=O)NC1CCc2c1ccc(C(=O)O)c2C)n1nccc1C)C(=O)NCc1ccc(F)c(F)c1.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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is LNVVNLQIYXVBHR-XUSONNOKSA-N. The full InChI is InChI=1S/C28H26F2N4O4.C27H30ClFN4O4/c1-15(26(35)31-14-18-4-8-22(29)23(30)13-18)12-25(34-16(2)10-11-32-34)27(36)33-24-9-7-19-17(3)20(28(37)38)5-6-21(19)24;1-17(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/h4-6,8,10-13,24H,1,7,9,14H2,2-3H3,(H,31,35)(H,33,36)(H,37,38);3-5,12-14H,1,6-11,15-16H2,2H3,(H,30,34)(H,31,35)(H,36,37)/b25-12-;22-13-.

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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 1049.55 g/mol, XLogP of 8.23, 17 rotatable bonds, 6 hydrogen bond donors, and 10 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;1-[[(2Z)-4-[(3,4-difluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 143817835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).