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

C23H27FN4O3S — CID 155421053

IUPAC2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide
SMILESCC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1CC(=O)NS(=O)(=O)C1CN(C(C)C)C1
InChIInChI=1S/C23H27FN4O3S/c1-14(2)20-8-17(24)9-21(16-5-6-26-18(7-16)11-25)22(20)10-23(29)27-32(30,31)19-12-28(13-19)15(3)4/h5-9,14-15,19H,10,12-13H2,1-4H3,(H,27,29)
InChIKeyMVYAKHRRRHSQJO-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.96
Rot. Bonds7

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

2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide (PubChem CID 155421053) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide.

Molecular Properties

Compound Name2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide
PubChem CID155421053
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide
SMILESCC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1CC(=O)NS(=O)(=O)C1CN(C(C)C)C1
InChIInChI=1S/C23H27FN4O3S/c1-14(2)20-8-17(24)9-21(16-5-6-26-18(7-16)11-25)22(20)10-23(29)27-32(30,31)19-12-28(13-19)15(3)4/h5-9,14-15,19H,10,12-13H2,1-4H3,(H,27,29)
InChIKeyMVYAKHRRRHSQJO-UHFFFAOYSA-N
XLogP2.96
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-propan-2-ylazetidin-3-yl)sulfonylacetamide?
The IUPAC name of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide (CID 155421053) is 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide.
What is the SMILES notation for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide?
The canonical SMILES for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide is CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1CC(=O)NS(=O)(=O)C1CN(C(C)C)C1.
What is the InChIKey of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide?
The InChIKey is MVYAKHRRRHSQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-14(2)20-8-17(24)9-21(16-5-6-26-18(7-16)11-25)22(20)10-23(29)27-32(30,31)19-12-28(13-19)15(3)4/h5-9,14-15,19H,10,12-13H2,1-4H3,(H,27,29).
What are the key properties of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide?
2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide has a molecular weight of 458.56 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-propan-2-ylazetidin-3-yl)sulfonylacetamide is sourced from PubChem (CID 155421053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).