N-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide

C24H19ClF3N5O4S — CID 166044576

IUPACN-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nccc(COc2ccc3c(ccn3-c3cc(C#N)c(OCCCl)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C24H19ClF3N5O4S/c1-38(34,35)32-23-30-7-4-17(31-23)14-37-19-2-3-21-15(11-19)5-8-33(21)18-10-16(13-29)22(36-9-6-25)20(12-18)24(26,27)28/h2-5,7-8,10-12H,6,9,14H2,1H3,(H,30,31,32)
InChIKeyCROJXHOLUAEGNM-UHFFFAOYSA-N
MW565.96 g/mol
LogP4.88
Rot. Bonds9

About N-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044576) has the molecular formula C24H19ClF3N5O4S and a molecular weight of 565.96 g/mol. Its IUPAC name is N-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID166044576
Molecular FormulaC24H19ClF3N5O4S
Molecular Weight565.96 g/mol
Exact Mass565.08
IUPAC NameN-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nccc(COc2ccc3c(ccn3-c3cc(C#N)c(OCCCl)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C24H19ClF3N5O4S/c1-38(34,35)32-23-30-7-4-17(31-23)14-37-19-2-3-21-15(11-19)5-8-33(21)18-10-16(13-29)22(36-9-6-25)20(12-18)24(26,27)28/h2-5,7-8,10-12H,6,9,14H2,1H3,(H,30,31,32)
InChIKeyCROJXHOLUAEGNM-UHFFFAOYSA-N
XLogP4.88
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.96
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

methanesulfonic acid 6-[1-(3-trifluoromethyl-phenylcarbamoyl)-1H-indol-5-yloxy]-pyrimidin-4-ylmethyl ester
CID 46224264
N-[2-[2-[4-[[3-chloro-4-[3-(trifluoromethyl)phenoxy]cyclohexa-1,5-dien-1-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide
CID 57548550
[6-[1-[[2-Fluoro-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
CID 59394012
5-[6-(propan-2-yloxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394038
[6-[4-Fluoro-2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
CID 59394073
5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394302
[6-[1-[[2-Fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
CID 59394387
(+/-)-5-(6-(benzyloxymethyl)pyrimidin-4-yloxy)-N-(4-methoxy-3-(trifluoromethyl)phenyl)-1H-indole-1-carboxamide
CID 59394510
[6-[4-Fluoro-1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
CID 59394535
[6-[1-[[4-Fluoro-3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl methanesulfonate
CID 59394537
5-[6-(Methanesulfonylamino-methyl)-pyrimidin-4-yloxy]-indole-1-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 59394744
N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide
CID 59410678

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide (CID 166044576) is N-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nccc(COc2ccc3c(ccn3-c3cc(C#N)c(OCCCl)c(C(F)(F)F)c3)c2)n1.
What is the InChIKey of N-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is CROJXHOLUAEGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O4S/c1-38(34,35)32-23-30-7-4-17(31-23)14-37-19-2-3-21-15(11-19)5-8-33(21)18-10-16(13-29)22(36-9-6-25)20(12-18)24(26,27)28/h2-5,7-8,10-12H,6,9,14H2,1H3,(H,30,31,32).
What are the key properties of N-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 565.96 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).