N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide

C21H15F3N4O3S — CID 66609481

IUPACN-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2nccn2c1
InChIInChI=1S/C21H15F3N4O3S/c22-21(23,24)16-2-1-3-18(10-16)32(30,31)17-6-4-14(5-7-17)11-26-19(29)15-12-27-20-25-8-9-28(20)13-15/h1-10,12-13H,11H2,(H,26,29)
InChIKeyMGVWDTNGPFPINJ-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.51
Rot. Bonds5

About N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide

N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 66609481) has the molecular formula C21H15F3N4O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
PubChem CID66609481
Molecular FormulaC21H15F3N4O3S
Molecular Weight460.44 g/mol
Exact Mass460.08
IUPAC NameN-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2nccn2c1
InChIInChI=1S/C21H15F3N4O3S/c22-21(23,24)16-2-1-3-18(10-16)32(30,31)17-6-4-14(5-7-17)11-26-19(29)15-12-27-20-25-8-9-28(20)13-15/h1-10,12-13H,11H2,(H,26,29)
InChIKeyMGVWDTNGPFPINJ-UHFFFAOYSA-N
XLogP3.51
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide (CID 66609481) is N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2nccn2c1.
What is the InChIKey of N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is MGVWDTNGPFPINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c22-21(23,24)16-2-1-3-18(10-16)32(30,31)17-6-4-14(5-7-17)11-26-19(29)15-12-27-20-25-8-9-28(20)13-15/h1-10,12-13H,11H2,(H,26,29).
What are the key properties of N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 460.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 66609481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).