2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide

C26H28FN5O5S — CID 146937586

IUPAC2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide
SMILESCCn1nc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(C#N)c3)cc(F)cc2C(C)C)cc1C1(OC)COC1
InChIInChI=1S/C26H28FN5O5S/c1-5-32-23(26(36-4)14-37-15-26)12-25(30-32)38(34,35)31-24(33)11-22-20(16(2)3)9-18(27)10-21(22)17-6-7-29-19(8-17)13-28/h6-10,12,16H,5,11,14-15H2,1-4H3,(H,31,33)
InChIKeyAGFOFUOAMKCMMW-UHFFFAOYSA-N
MW541.61 g/mol
LogP3.02
Rot. Bonds9

About 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide

2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide (PubChem CID 146937586) has the molecular formula C26H28FN5O5S and a molecular weight of 541.61 g/mol. Its IUPAC name is 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide.

Molecular Properties

Compound Name2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide
PubChem CID146937586
Molecular FormulaC26H28FN5O5S
Molecular Weight541.61 g/mol
Exact Mass541.18
IUPAC Name2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide
SMILESCCn1nc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(C#N)c3)cc(F)cc2C(C)C)cc1C1(OC)COC1
InChIInChI=1S/C26H28FN5O5S/c1-5-32-23(26(36-4)14-37-15-26)12-25(30-32)38(34,35)31-24(33)11-22-20(16(2)3)9-18(27)10-21(22)17-6-7-29-19(8-17)13-28/h6-10,12,16H,5,11,14-15H2,1-4H3,(H,31,33)
InChIKeyAGFOFUOAMKCMMW-UHFFFAOYSA-N
XLogP3.02
TPSA136.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide?
The IUPAC name of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide (CID 146937586) is 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide.
What is the SMILES notation for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide?
The canonical SMILES for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide is CCn1nc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(C#N)c3)cc(F)cc2C(C)C)cc1C1(OC)COC1.
What is the InChIKey of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide?
The InChIKey is AGFOFUOAMKCMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O5S/c1-5-32-23(26(36-4)14-37-15-26)12-25(30-32)38(34,35)31-24(33)11-22-20(16(2)3)9-18(27)10-21(22)17-6-7-29-19(8-17)13-28/h6-10,12,16H,5,11,14-15H2,1-4H3,(H,31,33).
What are the key properties of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide?
2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide has a molecular weight of 541.61 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonylacetamide is sourced from PubChem (CID 146937586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).