ethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate

C28H29FN2O7S — CID 69480213

IUPACethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
SMILESCCOC(=O)CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(Cc2ccc(F)cc2)cnc1C(=O)OCC
InChIInChI=1S/C28H29FN2O7S/c1-4-37-26(33)16-25(32)31(18-20-8-12-23(13-9-20)39(3,35)36)24-15-21(14-19-6-10-22(29)11-7-19)17-30-27(24)28(34)38-5-2/h6-13,15,17H,4-5,14,16,18H2,1-3H3
InChIKeyKRKRKXVZRLCJKN-UHFFFAOYSA-N
MW556.61 g/mol
LogP3.88
Rot. Bonds11

About ethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate

ethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (PubChem CID 69480213) has the molecular formula C28H29FN2O7S and a molecular weight of 556.61 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
PubChem CID69480213
Molecular FormulaC28H29FN2O7S
Molecular Weight556.61 g/mol
Exact Mass556.17
IUPAC Nameethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
SMILESCCOC(=O)CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(Cc2ccc(F)cc2)cnc1C(=O)OCC
InChIInChI=1S/C28H29FN2O7S/c1-4-37-26(33)16-25(32)31(18-20-8-12-23(13-9-20)39(3,35)36)24-15-21(14-19-6-10-22(29)11-7-19)17-30-27(24)28(34)38-5-2/h6-13,15,17H,4-5,14,16,18H2,1-3H3
InChIKeyKRKRKXVZRLCJKN-UHFFFAOYSA-N
XLogP3.88
TPSA119.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (CID 69480213) is ethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is CCOC(=O)CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(Cc2ccc(F)cc2)cnc1C(=O)OCC.
What is the InChIKey of ethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The InChIKey is KRKRKXVZRLCJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O7S/c1-4-37-26(33)16-25(32)31(18-20-8-12-23(13-9-20)39(3,35)36)24-15-21(14-19-6-10-22(29)11-7-19)17-30-27(24)28(34)38-5-2/h6-13,15,17H,4-5,14,16,18H2,1-3H3.
What are the key properties of ethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
ethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate has a molecular weight of 556.61 g/mol, XLogP of 3.88, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 69480213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).