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

C21H20FN5O3S — CID 90449744

IUPAC1'-acetyl-5-fluoro-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(F)ccc43)sc2n1
InChIInChI=1S/C21H20FN5O3S/c1-12(28)26-8-7-21(10-26)11-27(16-5-3-13(22)9-14(16)21)20(29)25-19-23-15-4-6-17(30-2)24-18(15)31-19/h3-6,9H,7-8,10-11H2,1-2H3,(H,23,25,29)
InChIKeyJSWZTHYJVQAMMG-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.38
Rot. Bonds2

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

1'-acetyl-5-fluoro-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449744) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is 1'-acetyl-5-fluoro-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-fluoro-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID90449744
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name1'-acetyl-5-fluoro-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(F)ccc43)sc2n1
InChIInChI=1S/C21H20FN5O3S/c1-12(28)26-8-7-21(10-26)11-27(16-5-3-13(22)9-14(16)21)20(29)25-19-23-15-4-6-17(30-2)24-18(15)31-19/h3-6,9H,7-8,10-11H2,1-2H3,(H,23,25,29)
InChIKeyJSWZTHYJVQAMMG-UHFFFAOYSA-N
XLogP3.38
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-5-fluoro-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-fluoro-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449744) is 1'-acetyl-5-fluoro-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-fluoro-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-fluoro-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(F)ccc43)sc2n1.
What is the InChIKey of 1'-acetyl-5-fluoro-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is JSWZTHYJVQAMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c1-12(28)26-8-7-21(10-26)11-27(16-5-3-13(22)9-14(16)21)20(29)25-19-23-15-4-6-17(30-2)24-18(15)31-19/h3-6,9H,7-8,10-11H2,1-2H3,(H,23,25,29).
What are the key properties of 1'-acetyl-5-fluoro-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
1'-acetyl-5-fluoro-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 441.49 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-5-fluoro-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 90449744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).