5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

C22H18F3N5O4S — CID 59394744

IUPAC5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCS(=O)(=O)NCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C22H18F3N5O4S/c1-35(32,33)28-12-17-11-20(27-13-26-17)34-18-5-6-19-14(9-18)7-8-30(19)21(31)29-16-4-2-3-15(10-16)22(23,24)25/h2-11,13,28H,12H2,1H3,(H,29,31)
InChIKeyQEMXVFVYNBQYHZ-UHFFFAOYSA-N
MW505.48 g/mol
LogP4.37
Rot. Bonds6

About 5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394744) has the molecular formula C22H18F3N5O4S and a molecular weight of 505.48 g/mol. Its IUPAC name is 5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394744
Molecular FormulaC22H18F3N5O4S
Molecular Weight505.48 g/mol
Exact Mass505.10
IUPAC Name5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCS(=O)(=O)NCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C22H18F3N5O4S/c1-35(32,33)28-12-17-11-20(27-13-26-17)34-18-5-6-19-14(9-18)7-8-30(19)21(31)29-16-4-2-3-15(10-16)22(23,24)25/h2-11,13,28H,12H2,1H3,(H,29,31)
InChIKeyQEMXVFVYNBQYHZ-UHFFFAOYSA-N
XLogP4.37
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394744) is 5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is CS(=O)(=O)NCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is QEMXVFVYNBQYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4S/c1-35(32,33)28-12-17-11-20(27-13-26-17)34-18-5-6-19-14(9-18)7-8-30(19)21(31)29-16-4-2-3-15(10-16)22(23,24)25/h2-11,13,28H,12H2,1H3,(H,29,31).
What are the key properties of 5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 505.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(methanesulfonamidomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).