1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one

C23H18F3N3O4S — CID 157190302

IUPAC1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4nccn4c3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H18F3N3O4S/c1-33-17-5-9-21(19(12-17)23(24,25)26)34(31,32)18-6-2-15(3-7-18)4-8-20(30)16-13-28-22-27-10-11-29(22)14-16/h2-3,5-7,9-14H,4,8H2,1H3
InChIKeyAPPSKPYJJZGANH-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.41
Rot. Bonds7

About 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one

1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one (PubChem CID 157190302) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one.

Molecular Properties

Compound Name1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one
PubChem CID157190302
Molecular FormulaC23H18F3N3O4S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Name1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4nccn4c3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H18F3N3O4S/c1-33-17-5-9-21(19(12-17)23(24,25)26)34(31,32)18-6-2-15(3-7-18)4-8-20(30)16-13-28-22-27-10-11-29(22)14-16/h2-3,5-7,9-14H,4,8H2,1H3
InChIKeyAPPSKPYJJZGANH-UHFFFAOYSA-N
XLogP4.41
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one?
The IUPAC name of 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one (CID 157190302) is 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one.
What is the SMILES notation for 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one?
The canonical SMILES for 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one is COc1ccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4nccn4c3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one?
The InChIKey is APPSKPYJJZGANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/c1-33-17-5-9-21(19(12-17)23(24,25)26)34(31,32)18-6-2-15(3-7-18)4-8-20(30)16-13-28-22-27-10-11-29(22)14-16/h2-3,5-7,9-14H,4,8H2,1H3.
What are the key properties of 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one?
1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one has a molecular weight of 489.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-1-one is sourced from PubChem (CID 157190302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).