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

C22H16F4N4O5S — CID 59394537

IUPAC[6-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C22H16F4N4O5S/c1-36(32,33)34-11-15-10-20(28-12-27-15)35-16-3-5-19-13(8-16)6-7-30(19)21(31)29-14-2-4-18(23)17(9-14)22(24,25)26/h2-10,12H,11H2,1H3,(H,29,31)
InChIKeyISEWBPQITZXESV-UHFFFAOYSA-N
MW524.45 g/mol
LogP4.94
Rot. Bonds6

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

[6-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate (PubChem CID 59394537) has the molecular formula C22H16F4N4O5S and a molecular weight of 524.45 g/mol. Its IUPAC name is [6-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[6-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
PubChem CID59394537
Molecular FormulaC22H16F4N4O5S
Molecular Weight524.45 g/mol
Exact Mass524.08
IUPAC Name[6-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C22H16F4N4O5S/c1-36(32,33)34-11-15-10-20(28-12-27-15)35-16-3-5-19-13(8-16)6-7-30(19)21(31)29-14-2-4-18(23)17(9-14)22(24,25)26/h2-10,12H,11H2,1H3,(H,29,31)
InChIKeyISEWBPQITZXESV-UHFFFAOYSA-N
XLogP4.94
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
The IUPAC name of [6-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate (CID 59394537) is [6-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [6-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [6-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate is CS(=O)(=O)OCc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of [6-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
The InChIKey is ISEWBPQITZXESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O5S/c1-36(32,33)34-11-15-10-20(28-12-27-15)35-16-3-5-19-13(8-16)6-7-30(19)21(31)29-14-2-4-18(23)17(9-14)22(24,25)26/h2-10,12H,11H2,1H3,(H,29,31).
What are the key properties of [6-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
[6-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate has a molecular weight of 524.45 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 59394537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).