[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate

C22H17F3N4O5S — CID 46224264

IUPAC[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C22H17F3N4O5S/c1-35(31,32)33-12-17-11-20(27-13-26-17)34-18-5-6-19-14(9-18)7-8-29(19)21(30)28-16-4-2-3-15(10-16)22(23,24)25/h2-11,13H,12H2,1H3,(H,28,30)
InChIKeyXOFQJZDDJIAUCD-UHFFFAOYSA-N
MW506.46 g/mol
LogP4.80
Rot. Bonds6

About [6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate

[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate (PubChem CID 46224264) has the molecular formula C22H17F3N4O5S and a molecular weight of 506.46 g/mol. Its IUPAC name is [6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
PubChem CID46224264
Molecular FormulaC22H17F3N4O5S
Molecular Weight506.46 g/mol
Exact Mass506.09
IUPAC Name[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C22H17F3N4O5S/c1-35(31,32)33-12-17-11-20(27-13-26-17)34-18-5-6-19-14(9-18)7-8-29(19)21(30)28-16-4-2-3-15(10-16)22(23,24)25/h2-11,13H,12H2,1H3,(H,28,30)
InChIKeyXOFQJZDDJIAUCD-UHFFFAOYSA-N
XLogP4.80
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
The IUPAC name of [6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate (CID 46224264) is [6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate is CS(=O)(=O)OCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of [6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
The InChIKey is XOFQJZDDJIAUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O5S/c1-35(31,32)33-12-17-11-20(27-13-26-17)34-18-5-6-19-14(9-18)7-8-29(19)21(30)28-16-4-2-3-15(10-16)22(23,24)25/h2-11,13H,12H2,1H3,(H,28,30).
What are the key properties of [6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate has a molecular weight of 506.46 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 46224264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).