2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide

C23H23FN4O3S2 — CID 155421061

IUPAC2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide
SMILESN#Cc1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)C2CN(C4CSC4)C2)CCC3)ccn1
InChIInChI=1S/C23H23FN4O3S2/c24-22-7-20(14-4-5-26-15(6-14)9-25)21(18-2-1-3-19(18)22)8-23(29)27-33(30,31)17-10-28(11-17)16-12-32-13-16/h4-7,16-17H,1-3,8,10-13H2,(H,27,29)
InChIKeyZHDSVRLPKKPQAR-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.04
Rot. Bonds6

About 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide

2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide (PubChem CID 155421061) has the molecular formula C23H23FN4O3S2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide.

Molecular Properties

Compound Name2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide
PubChem CID155421061
Molecular FormulaC23H23FN4O3S2
Molecular Weight486.59 g/mol
Exact Mass486.12
IUPAC Name2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide
SMILESN#Cc1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)C2CN(C4CSC4)C2)CCC3)ccn1
InChIInChI=1S/C23H23FN4O3S2/c24-22-7-20(14-4-5-26-15(6-14)9-25)21(18-2-1-3-19(18)22)8-23(29)27-33(30,31)17-10-28(11-17)16-12-32-13-16/h4-7,16-17H,1-3,8,10-13H2,(H,27,29)
InChIKeyZHDSVRLPKKPQAR-UHFFFAOYSA-N
XLogP2.04
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide?
The IUPAC name of 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide (CID 155421061) is 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide.
What is the SMILES notation for 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide?
The canonical SMILES for 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide is N#Cc1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)C2CN(C4CSC4)C2)CCC3)ccn1.
What is the InChIKey of 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide?
The InChIKey is ZHDSVRLPKKPQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S2/c24-22-7-20(14-4-5-26-15(6-14)9-25)21(18-2-1-3-19(18)22)8-23(29)27-33(30,31)17-10-28(11-17)16-12-32-13-16/h4-7,16-17H,1-3,8,10-13H2,(H,27,29).
What are the key properties of 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide?
2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide has a molecular weight of 486.59 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide is sourced from PubChem (CID 155421061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).