6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid

C24H29N3O5 — CID 130304167

IUPAC6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1cc(-c2ccco2)[nH]n1
InChIInChI=1S/C24H29N3O5/c1-17(2)27(24(30)20-15-19(25-26-20)22-11-8-14-32-22)16-18-9-5-6-10-21(18)31-13-7-3-4-12-23(28)29/h5-6,8-11,14-15,17H,3-4,7,12-13,16H2,1-2H3,(H,25,26)(H,28,29)/i17D
InChIKeyLPGJWDOKKYYNIQ-OKWSDYJOSA-N
MW440.52 g/mol
LogP4.74
Rot. Bonds12

About 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid

6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 130304167) has the molecular formula C24H29N3O5 and a molecular weight of 440.52 g/mol. Its IUPAC name is 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid
PubChem CID130304167
Molecular FormulaC24H29N3O5
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1cc(-c2ccco2)[nH]n1
InChIInChI=1S/C24H29N3O5/c1-17(2)27(24(30)20-15-19(25-26-20)22-11-8-14-32-22)16-18-9-5-6-10-21(18)31-13-7-3-4-12-23(28)29/h5-6,8-11,14-15,17H,3-4,7,12-13,16H2,1-2H3,(H,25,26)(H,28,29)/i17D
InChIKeyLPGJWDOKKYYNIQ-OKWSDYJOSA-N
XLogP4.74
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.74
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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Related Compounds

5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid
CID 121277073
6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid
CID 121270187
6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid
CID 121270582
ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate
CID 121270288
5-[2-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]ethyl]-1,2-oxazole-3-carboxylic acid;7-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]heptanoic acid;2-[3-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]propoxy]acetic acid;5-[2-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]-1,2-oxazole-3-carboxylic acid;2-[3-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]propoxy]acetic acid
CID 159930919
6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexanoic acid;N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)-N-[[2-[4-(2H-tetrazol-5-yl)butoxy]phenyl]methyl]benzamide;7-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]heptanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenoxy]hexanoic acid;N-[dideuterio-[2-[4-(2H-tetrazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide
CID 159226681
6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270670
6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid
CID 154594052
6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid
CID 130304169
6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 121270426
6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid
CID 121270262
6-[2-[dideuterio-[[2-fluoro-4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270541

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid (CID 130304167) is 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid is [2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1cc(-c2ccco2)[nH]n1.
What is the InChIKey of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid?
The InChIKey is LPGJWDOKKYYNIQ-OKWSDYJOSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-17(2)27(24(30)20-15-19(25-26-20)22-11-8-14-32-22)16-18-9-5-6-10-21(18)31-13-7-3-4-12-23(28)29/h5-6,8-11,14-15,17H,3-4,7,12-13,16H2,1-2H3,(H,25,26)(H,28,29)/i17D.
What are the key properties of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid?
6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 440.52 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 130304167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).