[6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate

C23H18F4N4O5S — CID 59394073

IUPAC[6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
SMILESCc1cc2c(F)c(Oc3cc(COS(C)(=O)=O)ncn3)ccc2n1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18F4N4O5S/c1-13-8-17-18(31(13)22(32)30-15-5-3-4-14(9-15)23(25,26)27)6-7-19(21(17)24)36-20-10-16(28-12-29-20)11-35-37(2,33)34/h3-10,12H,11H2,1-2H3,(H,30,32)
InChIKeyBQJFSGLCLJGIJZ-UHFFFAOYSA-N
MW538.48 g/mol
LogP5.25
Rot. Bonds6

About [6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate

[6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate (PubChem CID 59394073) has the molecular formula C23H18F4N4O5S and a molecular weight of 538.48 g/mol. Its IUPAC name is [6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
PubChem CID59394073
Molecular FormulaC23H18F4N4O5S
Molecular Weight538.48 g/mol
Exact Mass538.09
IUPAC Name[6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
SMILESCc1cc2c(F)c(Oc3cc(COS(C)(=O)=O)ncn3)ccc2n1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18F4N4O5S/c1-13-8-17-18(31(13)22(32)30-15-5-3-4-14(9-15)23(25,26)27)6-7-19(21(17)24)36-20-10-16(28-12-29-20)11-35-37(2,33)34/h3-10,12H,11H2,1-2H3,(H,30,32)
InChIKeyBQJFSGLCLJGIJZ-UHFFFAOYSA-N
XLogP5.25
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 55.25
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-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
The IUPAC name of [6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate (CID 59394073) is [6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate is Cc1cc2c(F)c(Oc3cc(COS(C)(=O)=O)ncn3)ccc2n1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
The InChIKey is BQJFSGLCLJGIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O5S/c1-13-8-17-18(31(13)22(32)30-15-5-3-4-14(9-15)23(25,26)27)6-7-19(21(17)24)36-20-10-16(28-12-29-20)11-35-37(2,33)34/h3-10,12H,11H2,1-2H3,(H,30,32).
What are the key properties of [6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate?
[6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate has a molecular weight of 538.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 59394073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).