N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

C23H19F3N4O3S — CID 122309503

IUPACN-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)Cc3ccc(C(F)(F)F)cc3)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C23H19F3N4O3S/c1-16-27-21(30-12-2-3-13-30)14-22(28-16)33-20-10-8-19(9-11-20)29-34(31,32)15-17-4-6-18(7-5-17)23(24,25)26/h2-14,29H,15H2,1H3
InChIKeyLUXDKRRPWFTEPK-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.33
Rot. Bonds7

About N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 122309503) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID122309503
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC NameN-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)Cc3ccc(C(F)(F)F)cc3)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C23H19F3N4O3S/c1-16-27-21(30-12-2-3-13-30)14-22(28-16)33-20-10-8-19(9-11-20)29-34(31,32)15-17-4-6-18(7-5-17)23(24,25)26/h2-14,29H,15H2,1H3
InChIKeyLUXDKRRPWFTEPK-UHFFFAOYSA-N
XLogP5.33
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122310636
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122313660
1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide
CID 122309495
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309298
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122307189
4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309207
(E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide
CID 122309492
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 122310468
2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309310
2-methoxy-5-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309320
1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 122309349
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide
CID 122309414

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (CID 122309503) is N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is Cc1nc(Oc2ccc(NS(=O)(=O)Cc3ccc(C(F)(F)F)cc3)cc2)cc(-n2cccc2)n1.
What is the InChIKey of N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is LUXDKRRPWFTEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c1-16-27-21(30-12-2-3-13-30)14-22(28-16)33-20-10-8-19(9-11-20)29-34(31,32)15-17-4-6-18(7-5-17)23(24,25)26/h2-14,29H,15H2,1H3.
What are the key properties of N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 488.49 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 122309503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).