ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate

C29H24N6O3 — CID 134131920

IUPACethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccncc3)nnn2CC(=O)Nc2ccc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C29H24N6O3/c1-2-38-29(37)23-10-8-22(9-11-23)28-27(21-14-16-30-17-15-21)33-34-35(28)19-26(36)32-25-13-12-24(18-31-25)20-6-4-3-5-7-20/h3-18H,2,19H2,1H3,(H,31,32,36)
InChIKeyONELLWRKWXJTTO-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.88
Rot. Bonds8

About ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate

ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate (PubChem CID 134131920) has the molecular formula C29H24N6O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate
PubChem CID134131920
Molecular FormulaC29H24N6O3
Molecular Weight504.55 g/mol
Exact Mass504.19
IUPAC Nameethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccncc3)nnn2CC(=O)Nc2ccc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C29H24N6O3/c1-2-38-29(37)23-10-8-22(9-11-23)28-27(21-14-16-30-17-15-21)33-34-35(28)19-26(36)32-25-13-12-24(18-31-25)20-6-4-3-5-7-20/h3-18H,2,19H2,1H3,(H,31,32,36)
InChIKeyONELLWRKWXJTTO-UHFFFAOYSA-N
XLogP4.88
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate with MolForge

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Related Compounds

4-[4-[8-[(3-Methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 57387542
1-Methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)-3-(5-phenylpyrazin-2-yl)urea
CID 57404430
N-[5-(furan-3-yl)-2-pyridinyl]-2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetamide
CID 134143817
3-oxo-N-(5-phenylpyrazin-2-yl)spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
CID 9887225
trans-3-Oxo-N-(5-phenylpyrazin-2-yl)-3H-spiro[4-aza-2-benzofuran-1,1''-cyclohexane]-4''-carboxamide
CID 9887226
Methyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]-benzoate
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CID 25097583
Methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44401932
4''-[(3-Pentanoylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44402075
Ethyl 1-methyl-3-(4-methylphenyl)-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419824
methyl 1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate
CID 86279298
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
CID 91937609

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate?
The IUPAC name of ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate (CID 134131920) is ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate is CCOC(=O)c1ccc(-c2c(-c3ccncc3)nnn2CC(=O)Nc2ccc(-c3ccccc3)cn2)cc1.
What is the InChIKey of ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate?
The InChIKey is ONELLWRKWXJTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3/c1-2-38-29(37)23-10-8-22(9-11-23)28-27(21-14-16-30-17-15-21)33-34-35(28)19-26(36)32-25-13-12-24(18-31-25)20-6-4-3-5-7-20/h3-18H,2,19H2,1H3,(H,31,32,36).
What are the key properties of ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate?
ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate has a molecular weight of 504.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate is sourced from PubChem (CID 134131920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).