2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide

C23H25FN4O3S2 — CID 155421066

IUPAC2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide
SMILESCC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1CC(=O)NS(=O)(=O)C1CN(C2CSC2)C1
InChIInChI=1S/C23H25FN4O3S2/c1-14(2)20-6-16(24)7-21(15-3-4-26-17(5-15)9-25)22(20)8-23(29)27-33(30,31)19-10-28(11-19)18-12-32-13-18/h3-7,14,18-19H,8,10-13H2,1-2H3,(H,27,29)
InChIKeyAGBAKHYBIUDACW-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.67
Rot. Bonds7

About 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide

2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide (PubChem CID 155421066) has the molecular formula C23H25FN4O3S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide.

Molecular Properties

Compound Name2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide
PubChem CID155421066
Molecular FormulaC23H25FN4O3S2
Molecular Weight488.61 g/mol
Exact Mass488.14
IUPAC Name2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide
SMILESCC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1CC(=O)NS(=O)(=O)C1CN(C2CSC2)C1
InChIInChI=1S/C23H25FN4O3S2/c1-14(2)20-6-16(24)7-21(15-3-4-26-17(5-15)9-25)22(20)8-23(29)27-33(30,31)19-10-28(11-19)18-12-32-13-18/h3-7,14,18-19H,8,10-13H2,1-2H3,(H,27,29)
InChIKeyAGBAKHYBIUDACW-UHFFFAOYSA-N
XLogP2.67
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide?
The IUPAC name of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide (CID 155421066) is 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide.
What is the SMILES notation for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide?
The canonical SMILES for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide is CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1CC(=O)NS(=O)(=O)C1CN(C2CSC2)C1.
What is the InChIKey of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide?
The InChIKey is AGBAKHYBIUDACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S2/c1-14(2)20-6-16(24)7-21(15-3-4-26-17(5-15)9-25)22(20)8-23(29)27-33(30,31)19-10-28(11-19)18-12-32-13-18/h3-7,14,18-19H,8,10-13H2,1-2H3,(H,27,29).
What are the key properties of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide?
2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide has a molecular weight of 488.61 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-(thietan-3-yl)azetidin-3-yl]sulfonylacetamide is sourced from PubChem (CID 155421066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).