6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid

C92H96N8O14 — CID 158680985

IUPAC6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccco2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccoc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/2C31H32N2O5.C30H32N4O4/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;34-30(35)11-2-1-7-20-38-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-37-23-27;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);3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35);3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i23D;2*22D
InChIKeyIFCVOLCGQJUETE-AJLVZKQYSA-N
MW1540.84 g/mol
LogP17.88
Rot. Bonds42

About 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 158680985) has the molecular formula C92H96N8O14 and a molecular weight of 1540.84 g/mol. Its IUPAC name is 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID158680985
Molecular FormulaC92H96N8O14
Molecular Weight1540.84 g/mol
Exact Mass1539.72
IUPAC Name6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccco2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccoc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/2C31H32N2O5.C30H32N4O4/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;34-30(35)11-2-1-7-20-38-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-37-23-27;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);3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35);3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i23D;2*22D
InChIKeyIFCVOLCGQJUETE-AJLVZKQYSA-N
XLogP17.88
TPSA294.15 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001540.84
LogP ≤ 517.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid (CID 158680985) is 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccco2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccoc2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is IFCVOLCGQJUETE-AJLVZKQYSA-N. The full InChI is InChI=1S/2C31H32N2O5.C30H32N4O4/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;34-30(35)11-2-1-7-20-38-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-37-23-27;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);3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35);3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i23D;2*22D.
What are the key properties of 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid?
6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 1540.84 g/mol, XLogP of 17.88, 42 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-(1H-pyrazol-4-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 158680985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).