6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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

C121H128N14O17 — CID 159906036

IUPAC6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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
SMILES[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(-c2cn[nH]c2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccco2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C31H32N2O5.3C30H32N4O4/c34-30(35)13-2-1-7-21-37-29-11-4-3-9-26(29)23-33(20-18-27-10-5-6-19-32-27)31(36)25-16-14-24(15-17-25)28-12-8-22-38-28;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/h3-6,8-12,14-17,19,22H,1-2,7,13,18,20-21,23H2,(H,34,35);3*3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i23D2;22D2;18D2;18D
InChIKeyNWOVARGHIADIJV-QQHYYWFASA-N
MW2057.48 g/mol
LogP22.39
Rot. Bonds56

About 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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 (PubChem CID 159906036) has the molecular formula C121H128N14O17 and a molecular weight of 2057.48 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-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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.

Molecular Properties

Compound Name6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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
PubChem CID159906036
Molecular FormulaC121H128N14O17
Molecular Weight2057.48 g/mol
Exact Mass2056.00
IUPAC Name6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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
SMILES[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(-c2cn[nH]c2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccco2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C31H32N2O5.3C30H32N4O4/c34-30(35)13-2-1-7-21-37-29-11-4-3-9-26(29)23-33(20-18-27-10-5-6-19-32-27)31(36)25-16-14-24(15-17-25)28-12-8-22-38-28;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/h3-6,8-12,14-17,19,22H,1-2,7,13,18,20-21,23H2,(H,34,35);3*3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i23D2;22D2;18D2;18D
InChIKeyNWOVARGHIADIJV-QQHYYWFASA-N
XLogP22.39
TPSA418.10 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds56
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002057.48
LogP ≤ 522.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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 with MolForge

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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-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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?
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-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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 (CID 159906036) is 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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.
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-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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?
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-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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 is [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(-c2cn[nH]c2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccco2)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-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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?
The InChIKey is NWOVARGHIADIJV-QQHYYWFASA-N. The full InChI is InChI=1S/C31H32N2O5.3C30H32N4O4/c34-30(35)13-2-1-7-21-37-29-11-4-3-9-26(29)23-33(20-18-27-10-5-6-19-32-27)31(36)25-16-14-24(15-17-25)28-12-8-22-38-28;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/h3-6,8-12,14-17,19,22H,1-2,7,13,18,20-21,23H2,(H,34,35);3*3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i23D2;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-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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 has a molecular weight of 2057.48 g/mol, XLogP of 22.39, 56 rotatable bonds, 7 hydrogen bond donors, and 20 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-[dideuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)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 is sourced from PubChem (CID 159906036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).