ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate

C23H25FN2O5S — CID 59988474

IUPACethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(CCCOS(C)(=O)=O)n1C
InChIInChI=1S/C23H25FN2O5S/c1-4-30-23(27)22-21(16-7-9-18(24)10-8-16)20(17-11-13-25-14-12-17)19(26(22)2)6-5-15-31-32(3,28)29/h7-14H,4-6,15H2,1-3H3
InChIKeyHVQGFGZFPDKQTA-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.98
Rot. Bonds9

About ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate

ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988474) has the molecular formula C23H25FN2O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988474
Molecular FormulaC23H25FN2O5S
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Nameethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(CCCOS(C)(=O)=O)n1C
InChIInChI=1S/C23H25FN2O5S/c1-4-30-23(27)22-21(16-7-9-18(24)10-8-16)20(17-11-13-25-14-12-17)19(26(22)2)6-5-15-31-32(3,28)29/h7-14H,4-6,15H2,1-3H3
InChIKeyHVQGFGZFPDKQTA-UHFFFAOYSA-N
XLogP3.98
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate (CID 59988474) is ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(CCCOS(C)(=O)=O)n1C.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is HVQGFGZFPDKQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5S/c1-4-30-23(27)22-21(16-7-9-18(24)10-8-16)20(17-11-13-25-14-12-17)19(26(22)2)6-5-15-31-32(3,28)29/h7-14H,4-6,15H2,1-3H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-methylsulfonyloxypropyl)-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).