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

C30H32N4O4 — CID 130304109

IUPAC6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C30H32N4O4/c35-29(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/h3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i18D2
InChIKeyBQMNWCAYDHACBX-CPLZMPMBSA-N
MW514.62 g/mol
LogP5.38
Rot. Bonds14

About 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-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 130304109) has the molecular formula C30H32N4O4 and a molecular weight of 514.62 g/mol. Its IUPAC name is 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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
PubChem CID130304109
Molecular FormulaC30H32N4O4
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C30H32N4O4/c35-29(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/h3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i18D2
InChIKeyBQMNWCAYDHACBX-CPLZMPMBSA-N
XLogP5.38
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid (CID 130304109) is 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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid is [2H]C([2H])(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The InChIKey is BQMNWCAYDHACBX-CPLZMPMBSA-N. The full InChI is InChI=1S/C30H32N4O4/c35-29(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/h3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i18D2.
What are the key properties of 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-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 514.62 g/mol, XLogP of 5.38, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 130304109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).