ethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate

C24H22F3N5O4S — CID 59648368

IUPACethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)cc1
InChIInChI=1S/C24H22F3N5O4S/c1-3-36-22(33)16-6-8-17(9-7-16)29-23-30-20(28-14-24(25,26)27)19-12-13-32(21(19)31-23)37(34,35)18-10-4-15(2)5-11-18/h4-13H,3,14H2,1-2H3,(H2,28,29,30,31)
InChIKeyGYHMLDUGPWFLHG-UHFFFAOYSA-N
MW533.53 g/mol
LogP4.87
Rot. Bonds8

About ethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate

ethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate (PubChem CID 59648368) has the molecular formula C24H22F3N5O4S and a molecular weight of 533.53 g/mol. Its IUPAC name is ethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
PubChem CID59648368
Molecular FormulaC24H22F3N5O4S
Molecular Weight533.53 g/mol
Exact Mass533.13
IUPAC Nameethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)cc1
InChIInChI=1S/C24H22F3N5O4S/c1-3-36-22(33)16-6-8-17(9-7-16)29-23-30-20(28-14-24(25,26)27)19-12-13-32(21(19)31-23)37(34,35)18-10-4-15(2)5-11-18/h4-13H,3,14H2,1-2H3,(H2,28,29,30,31)
InChIKeyGYHMLDUGPWFLHG-UHFFFAOYSA-N
XLogP4.87
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate (CID 59648368) is ethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)cc1.
What is the InChIKey of ethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
The InChIKey is GYHMLDUGPWFLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4S/c1-3-36-22(33)16-6-8-17(9-7-16)29-23-30-20(28-14-24(25,26)27)19-12-13-32(21(19)31-23)37(34,35)18-10-4-15(2)5-11-18/h4-13H,3,14H2,1-2H3,(H2,28,29,30,31).
What are the key properties of ethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate has a molecular weight of 533.53 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 59648368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).