6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid

C27H28N2O5 — CID 121270555

IUPAC6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(CC#CC)C(=O)c1ccc(-c2ccco2)nc1
InChIInChI=1S/C27H28N2O5/c1-2-3-16-29(27(32)21-14-15-23(28-19-21)25-12-9-18-34-25)20-22-10-6-7-11-24(22)33-17-8-4-5-13-26(30)31/h6-7,9-12,14-15,18-19H,4-5,8,13,16-17,20H2,1H3,(H,30,31)/i20D
InChIKeyNEERVQWTVWBUTF-YVHRXSIGSA-N
MW461.54 g/mol
LogP5.03
Rot. Bonds12

About 6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid

6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid (PubChem CID 121270555) has the molecular formula C27H28N2O5 and a molecular weight of 461.54 g/mol. Its IUPAC name is 6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
PubChem CID121270555
Molecular FormulaC27H28N2O5
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(CC#CC)C(=O)c1ccc(-c2ccco2)nc1
InChIInChI=1S/C27H28N2O5/c1-2-3-16-29(27(32)21-14-15-23(28-19-21)25-12-9-18-34-25)20-22-10-6-7-11-24(22)33-17-8-4-5-13-26(30)31/h6-7,9-12,14-15,18-19H,4-5,8,13,16-17,20H2,1H3,(H,30,31)/i20D
InChIKeyNEERVQWTVWBUTF-YVHRXSIGSA-N
XLogP5.03
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(2-methoxyphenyl)heptane
CID 16736927
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-furan-3-yl]-benzoic acid
CID 10547547
Methyl 5-[2-[3-(4-phenylphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
CID 24799309
4-{[6-(2-{2-[(2R)-methylpyrrolidinyl]ethyl}-1-benzofuran-5-yl)-3-pyridinyl]carbonyl}morpholine
CID 44374493
Ethyl 4-(furan-2-ylmethylamino)quinoline-3-carboxylate
CID 709114
2-Methoxy-3-(6-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)pyridin-3-yl)propanoic acid
CID 11199906
2-Methoxy-2-methyl-3-(6-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)pyridin-3-yl)propanoic acid
CID 11234869
2-((6-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)pyridin-3-yl)methyl)-tetrahydro-2H-pyran-2-carboxylic acid
CID 11464352
6-(2-(7-Phenylheptanoyl)oxazol-5-yl)nicotinic acid
CID 16110658
Methyl 2-(2-(7-phenylheptanoyl)oxazol-5-yl)nicotinate
CID 16110712
Methyl 6-(2-(7-phenylheptanoyl)oxazol-5-yl)nicotinate
CID 16110713
1-((6-(5-Cyclohexylbenzofuran-2-yl)pyridin-3-yl)methyl)azetidine-3-carboxylic acid
CID 16737509

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid (CID 121270555) is 6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(CC#CC)C(=O)c1ccc(-c2ccco2)nc1.
What is the InChIKey of 6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid?
The InChIKey is NEERVQWTVWBUTF-YVHRXSIGSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-2-3-16-29(27(32)21-14-15-23(28-19-21)25-12-9-18-34-25)20-22-10-6-7-11-24(22)33-17-8-4-5-13-26(30)31/h6-7,9-12,14-15,18-19H,4-5,8,13,16-17,20H2,1H3,(H,30,31)/i20D.
What are the key properties of 6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid?
6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid has a molecular weight of 461.54 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[but-2-ynyl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).