1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

C28H27FN6O5S2 — CID 71523213

IUPAC1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCOc1ccc2nc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(S(=O)(=O)NCc5ccccc5F)ccc43)sc2n1
InChIInChI=1S/C28H27FN6O5S2/c1-17(36)34-12-11-28(15-34)16-35(27(37)33-26-31-22-8-10-24(40-2)32-25(22)41-26)23-9-7-19(13-20(23)28)42(38,39)30-14-18-5-3-4-6-21(18)29/h3-10,13,30H,11-12,14-16H2,1-2H3,(H,31,33,37)
InChIKeyTVVMZAWBTBNSAO-UHFFFAOYSA-N
MW610.69 g/mol
LogP3.86
Rot. Bonds6

About 1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 71523213) has the molecular formula C28H27FN6O5S2 and a molecular weight of 610.69 g/mol. Its IUPAC name is 1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID71523213
Molecular FormulaC28H27FN6O5S2
Molecular Weight610.69 g/mol
Exact Mass610.15
IUPAC Name1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCOc1ccc2nc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(S(=O)(=O)NCc5ccccc5F)ccc43)sc2n1
InChIInChI=1S/C28H27FN6O5S2/c1-17(36)34-12-11-28(15-34)16-35(27(37)33-26-31-22-8-10-24(40-2)32-25(22)41-26)23-9-7-19(13-20(23)28)42(38,39)30-14-18-5-3-4-6-21(18)29/h3-10,13,30H,11-12,14-16H2,1-2H3,(H,31,33,37)
InChIKeyTVVMZAWBTBNSAO-UHFFFAOYSA-N
XLogP3.86
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of 1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 71523213) is 1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for 1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for 1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is COc1ccc2nc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(S(=O)(=O)NCc5ccccc5F)ccc43)sc2n1.
What is the InChIKey of 1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is TVVMZAWBTBNSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O5S2/c1-17(36)34-12-11-28(15-34)16-35(27(37)33-26-31-22-8-10-24(40-2)32-25(22)41-26)23-9-7-19(13-20(23)28)42(38,39)30-14-18-5-3-4-6-21(18)29/h3-10,13,30H,11-12,14-16H2,1-2H3,(H,31,33,37).
What are the key properties of 1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 610.69 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 71523213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).