6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
C154H162N18O20 — CID 158511866
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1.[2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cn[nH]c2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cn[nH]c2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/2C32H33N3O4.3C30H32N4O4/c2*36-31(37)11-2-1-7-23-39-30-10-4-3-8-28(30)24-35(22-18-29-9-5-6-19-34-29)32(38)27-14-12-25(13-15-27)26-16-20-33-21-17-26;3*35-29(36)11-2-1-7-19-38-28-10-4-3-8-25(28)22-34(18-16-27-9-5-6-17-31-27)30(37)24-14-12-23(13-15-24)26-20-32-33-21-26/h2*3-6,8-10,12-17,19-21H,1-2,7,11,18,22-24H2,(H,36,37);3*3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i22D2;22D;22D2;18D2;18D
InChIKeyHLDSXCHDVAWVJY-RWCFAOJOSA-N
MW2593.14 g/mol
LogP28.25
Rot. Bonds70
About 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 158511866) has the molecular formula C154H162N18O20 and a molecular weight of 2593.14 g/mol. Its IUPAC name is 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
Molecular Properties
| Compound Name | 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid |
|---|---|
| PubChem CID | 158511866 |
| Molecular Formula | C154H162N18O20 |
| Molecular Weight | 2593.14 g/mol |
| Exact Mass | 2591.27 |
| IUPAC Name | 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid |
| SMILES | [2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1.[2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cn[nH]c2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cn[nH]c2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cn[nH]c2)cc1 |
| InChI | InChI=1S/2C32H33N3O4.3C30H32N4O4/c2*36-31(37)11-2-1-7-23-39-30-10-4-3-8-28(30)24-35(22-18-29-9-5-6-19-34-29)32(38)27-14-12-25(13-15-27)26-16-20-33-21-17-26;3*35-29(36)11-2-1-7-19-38-28-10-4-3-8-25(28)22-34(18-16-27-9-5-6-17-31-27)30(37)24-14-12-23(13-15-24)26-20-32-33-21-26/h2*3-6,8-10,12-17,19-21H,1-2,7,11,18,22-24H2,(H,36,37);3*3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i22D2;22D;22D2;18D2;18D |
| InChIKey | HLDSXCHDVAWVJY-RWCFAOJOSA-N |
| XLogP | 28.25 |
| TPSA | 510.47 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 70 |
| Heavy Atoms | 192 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2593.14 |
| LogP ≤ 5 | 28.25 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 158511866) is 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1.[2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cn[nH]c2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1.[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cn[nH]c2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is HLDSXCHDVAWVJY-RWCFAOJOSA-N. The full InChI is InChI=1S/2C32H33N3O4.3C30H32N4O4/c2*36-31(37)11-2-1-7-23-39-30-10-4-3-8-28(30)24-35(22-18-29-9-5-6-19-34-29)32(38)27-14-12-25(13-15-27)26-16-20-33-21-17-26;3*35-29(36)11-2-1-7-19-38-28-10-4-3-8-25(28)22-34(18-16-27-9-5-6-17-31-27)30(37)24-14-12-23(13-15-24)26-20-32-33-21-26/h2*3-6,8-10,12-17,19-21H,1-2,7,11,18,22-24H2,(H,36,37);3*3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i22D2;22D;22D2;18D2;18D.
What are the key properties of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 2593.14 g/mol, XLogP of 28.25, 70 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 158511866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158511866 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.