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

C22H16F4N4O5S — CID 59394535

IUPAC[6-[4-fluoro-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)c2F)ncn1
InChIInChI=1S/C22H16F4N4O5S/c1-36(32,33)34-11-15-10-19(28-12-27-15)35-18-6-5-17-16(20(18)23)7-8-30(17)21(31)29-14-4-2-3-13(9-14)22(24,25)26/h2-10,12H,11H2,1H3,(H,29,31)
InChIKeyPMJXJZCGAUIFIO-UHFFFAOYSA-N
MW524.45 g/mol
LogP4.94
Rot. Bonds6

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

[6-[4-fluoro-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate (PubChem CID 59394535) has the molecular formula C22H16F4N4O5S and a molecular weight of 524.45 g/mol. Its IUPAC name is [6-[4-fluoro-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[6-[4-fluoro-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
PubChem CID59394535
Molecular FormulaC22H16F4N4O5S
Molecular Weight524.45 g/mol
Exact Mass524.08
IUPAC Name[6-[4-fluoro-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)c2F)ncn1
InChIInChI=1S/C22H16F4N4O5S/c1-36(32,33)34-11-15-10-19(28-12-27-15)35-18-6-5-17-16(20(18)23)7-8-30(17)21(31)29-14-4-2-3-13(9-14)22(24,25)26/h2-10,12H,11H2,1H3,(H,29,31)
InChIKeyPMJXJZCGAUIFIO-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'}

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Frequently Asked Questions

What is the IUPAC name of [6-[4-fluoro-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
The IUPAC name of [6-[4-fluoro-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate (CID 59394535) is [6-[4-fluoro-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [6-[4-fluoro-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [6-[4-fluoro-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)c2F)ncn1.
What is the InChIKey of [6-[4-fluoro-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
The InChIKey is PMJXJZCGAUIFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O5S/c1-36(32,33)34-11-15-10-19(28-12-27-15)35-18-6-5-17-16(20(18)23)7-8-30(17)21(31)29-14-4-2-3-13(9-14)22(24,25)26/h2-10,12H,11H2,1H3,(H,29,31).
What are the key properties of [6-[4-fluoro-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
[6-[4-fluoro-1-[[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-[4-fluoro-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 59394535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).