5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

C18H16FN5O3S — CID 90449675

IUPAC5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESN#Cc1ccc2c(c1)C1(CCN(C(=O)CO)C1)CN2C(=O)Nc1ncc(F)s1
InChIInChI=1S/C18H16FN5O3S/c19-14-7-21-16(28-14)22-17(27)24-10-18(3-4-23(9-18)15(26)8-25)12-5-11(6-20)1-2-13(12)24/h1-2,5,7,25H,3-4,8-10H2,(H,21,22,27)
InChIKeyXLVHMECAAJGLAZ-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.67
Rot. Bonds2

About 5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449675) has the molecular formula C18H16FN5O3S and a molecular weight of 401.42 g/mol. Its IUPAC name is 5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID90449675
Molecular FormulaC18H16FN5O3S
Molecular Weight401.42 g/mol
Exact Mass401.10
IUPAC Name5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESN#Cc1ccc2c(c1)C1(CCN(C(=O)CO)C1)CN2C(=O)Nc1ncc(F)s1
InChIInChI=1S/C18H16FN5O3S/c19-14-7-21-16(28-14)22-17(27)24-10-18(3-4-23(9-18)15(26)8-25)12-5-11(6-20)1-2-13(12)24/h1-2,5,7,25H,3-4,8-10H2,(H,21,22,27)
InChIKeyXLVHMECAAJGLAZ-UHFFFAOYSA-N
XLogP1.67
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of 5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449675) is 5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for 5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for 5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is N#Cc1ccc2c(c1)C1(CCN(C(=O)CO)C1)CN2C(=O)Nc1ncc(F)s1.
What is the InChIKey of 5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is XLVHMECAAJGLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3S/c19-14-7-21-16(28-14)22-17(27)24-10-18(3-4-23(9-18)15(26)8-25)12-5-11(6-20)1-2-13(12)24/h1-2,5,7,25H,3-4,8-10H2,(H,21,22,27).
What are the key properties of 5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 90449675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).