6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C167H180N12O24 — CID 158357380

About 6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 158357380) has the molecular formula C167H180N12O24 and a molecular weight of 2748.39 g/mol. Its IUPAC name is 6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• PubChem CID: 158357380
• Molecular Formula: C167H180N12O24
• Molecular Weight: 2748.39 g/mol
• Exact Mass: 2746.38
• IUPAC Name: 6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccnc2)cc1)C1CC1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccncc2)cc1)C1CC1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cn[nH]c2)cc1)C1CC1.[2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)CC1.[2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3cccnc3)cc2)CC1.[2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3ccncc3)cc2)CC1
• InChI: InChI=1S/C29H31NO4.4C28H30N2O4.C26H29N3O4/c31-28(32)13-5-2-8-20-34-27-12-7-6-11-25(27)21-30(26-18-19-26)29(33)24-16-14-23(15-17-24)22-9-3-1-4-10-22;2*31-27(32)10-2-1-5-18-34-26-9-4-3-7-24(26)20-30(25-15-16-25)28(33)22-13-11-21(12-14-22)23-8-6-17-29-19-23;2*31-27(32)8-2-1-5-19-34-26-7-4-3-6-24(26)20-30(25-13-14-25)28(33)23-11-9-21(10-12-23)22-15-17-29-18-16-22;30-25(31)8-2-1-5-15-33-24-7-4-3-6-21(24)18-29(23-13-14-23)26(32)20-11-9-19(10-12-20)22-16-27-28-17-22/h1,3-4,6-7,9-12,14-17,26H,2,5,8,13,18-21H2,(H,31,32);2*3-4,6-9,11-14,17,19,25H,1-2,5,10,15-16,18,20H2,(H,31,32);2*3-4,6-7,9-12,15-18,25H,1-2,5,8,13-14,19-20H2,(H,31,32);3-4,6-7,9-12,16-17,23H,1-2,5,8,13-15,18H2,(H,27,28)(H,30,31)/i26D;25D;20D2;25D;20D2;18D2
• InChIKey: GTAVDYXIGFMACC-FAOQOVHKSA-N
• XLogP: 33.40
• TPSA: 481.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 72
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2748.39
LogP ≤ 5	33.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 158357380) is 6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccnc2)cc1)C1CC1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccncc2)cc1)C1CC1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cn[nH]c2)cc1)C1CC1.[2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)CC1.[2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3cccnc3)cc2)CC1.[2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3ccncc3)cc2)CC1.

What is the InChIKey of 6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The InChIKey is GTAVDYXIGFMACC-FAOQOVHKSA-N. The full InChI is InChI=1S/C29H31NO4.4C28H30N2O4.C26H29N3O4/c31-28(32)13-5-2-8-20-34-27-12-7-6-11-25(27)21-30(26-18-19-26)29(33)24-16-14-23(15-17-24)22-9-3-1-4-10-22;2*31-27(32)10-2-1-5-18-34-26-9-4-3-7-24(26)20-30(25-15-16-25)28(33)22-13-11-21(12-14-22)23-8-6-17-29-19-23;2*31-27(32)8-2-1-5-19-34-26-7-4-3-6-24(26)20-30(25-13-14-25)28(33)23-11-9-21(10-12-23)22-15-17-29-18-16-22;30-25(31)8-2-1-5-15-33-24-7-4-3-6-21(24)18-29(23-13-14-23)26(32)20-11-9-19(10-12-20)22-16-27-28-17-22/h1,3-4,6-7,9-12,14-17,26H,2,5,8,13,18-21H2,(H,31,32);2*3-4,6-9,11-14,17,19,25H,1-2,5,10,15-16,18,20H2,(H,31,32);2*3-4,6-7,9-12,15-18,25H,1-2,5,8,13-14,19-20H2,(H,31,32);3-4,6-7,9-12,16-17,23H,1-2,5,8,13-15,18H2,(H,27,28)(H,30,31)/i26D;25D;20D2;25D;20D2;18D2.

What are the key properties of 6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 2748.39 g/mol, XLogP of 33.40, 72 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[cyclopropyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 158357380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).