ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate

C26H25FN4O5S — CID 172853241

IUPACethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12
InChIInChI=1S/C26H25FN4O5S/c1-3-36-26(33)20-15-31(37(34,35)18-8-6-16(2)7-9-18)22-10-11-23(29-24(20)22)30-12-4-5-21(30)19-13-17(27)14-28-25(19)32/h6-11,13-15,21H,3-5,12H2,1-2H3,(H,28,32)/t21-/m1/s1
InChIKeyYITULQFKSUEFRJ-OAQYLSRUSA-N
MW524.57 g/mol
LogP3.93
Rot. Bonds6

About ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate

ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate (PubChem CID 172853241) has the molecular formula C26H25FN4O5S and a molecular weight of 524.57 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate
PubChem CID172853241
Molecular FormulaC26H25FN4O5S
Molecular Weight524.57 g/mol
Exact Mass524.15
IUPAC Nameethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12
InChIInChI=1S/C26H25FN4O5S/c1-3-36-26(33)20-15-31(37(34,35)18-8-6-16(2)7-9-18)22-10-11-23(29-24(20)22)30-12-4-5-21(30)19-13-17(27)14-28-25(19)32/h6-11,13-15,21H,3-5,12H2,1-2H3,(H,28,32)/t21-/m1/s1
InChIKeyYITULQFKSUEFRJ-OAQYLSRUSA-N
XLogP3.93
TPSA114.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate (CID 172853241) is ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate is CCOC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12.
What is the InChIKey of ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate?
The InChIKey is YITULQFKSUEFRJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25FN4O5S/c1-3-36-26(33)20-15-31(37(34,35)18-8-6-16(2)7-9-18)22-10-11-23(29-24(20)22)30-12-4-5-21(30)19-13-17(27)14-28-25(19)32/h6-11,13-15,21H,3-5,12H2,1-2H3,(H,28,32)/t21-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate?
ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 172853241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).