[4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate

C20H14F3N5O4S — CID 140796343

IUPAC[4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)n1cc(-c2ccnc(-c3ncc(-c4ccccc4)[nH]3)c2OC(=O)C(F)(F)F)cn1
InChIInChI=1S/C20H14F3N5O4S/c1-33(30,31)28-11-13(9-26-28)14-7-8-24-16(17(14)32-19(29)20(21,22)23)18-25-10-15(27-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,25,27)
InChIKeyRPUWTIUNOXACAC-UHFFFAOYSA-N
MW477.42 g/mol
LogP3.28
Rot. Bonds5

About [4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate

[4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate (PubChem CID 140796343) has the molecular formula C20H14F3N5O4S and a molecular weight of 477.42 g/mol. Its IUPAC name is [4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate
PubChem CID140796343
Molecular FormulaC20H14F3N5O4S
Molecular Weight477.42 g/mol
Exact Mass477.07
IUPAC Name[4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)n1cc(-c2ccnc(-c3ncc(-c4ccccc4)[nH]3)c2OC(=O)C(F)(F)F)cn1
InChIInChI=1S/C20H14F3N5O4S/c1-33(30,31)28-11-13(9-26-28)14-7-8-24-16(17(14)32-19(29)20(21,22)23)18-25-10-15(27-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,25,27)
InChIKeyRPUWTIUNOXACAC-UHFFFAOYSA-N
XLogP3.28
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate (CID 140796343) is [4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate is CS(=O)(=O)n1cc(-c2ccnc(-c3ncc(-c4ccccc4)[nH]3)c2OC(=O)C(F)(F)F)cn1.
What is the InChIKey of [4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate?
The InChIKey is RPUWTIUNOXACAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O4S/c1-33(30,31)28-11-13(9-26-28)14-7-8-24-16(17(14)32-19(29)20(21,22)23)18-25-10-15(27-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,25,27).
What are the key properties of [4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate?
[4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate has a molecular weight of 477.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylsulfonylpyrazol-4-yl)-2-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140796343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).