ethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate

C24H19Cl2F3N4O4S — CID 66837913

IUPACethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(Cc2cnc3c(ccn3C)c2)c2ncc(C(F)(F)F)cc2Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2F3N4O4S/c1-3-37-23(34)16-4-5-20(18(25)9-16)38(35,36)33(22-19(26)10-17(12-31-22)24(27,28)29)13-14-8-15-6-7-32(2)21(15)30-11-14/h4-12H,3,13H2,1-2H3
InChIKeyLXIJINQPQJQBIU-UHFFFAOYSA-N
MW587.41 g/mol
LogP5.87
Rot. Bonds7

About ethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate

ethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate (PubChem CID 66837913) has the molecular formula C24H19Cl2F3N4O4S and a molecular weight of 587.41 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate
PubChem CID66837913
Molecular FormulaC24H19Cl2F3N4O4S
Molecular Weight587.41 g/mol
Exact Mass586.05
IUPAC Nameethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(Cc2cnc3c(ccn3C)c2)c2ncc(C(F)(F)F)cc2Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2F3N4O4S/c1-3-37-23(34)16-4-5-20(18(25)9-16)38(35,36)33(22-19(26)10-17(12-31-22)24(27,28)29)13-14-8-15-6-7-32(2)21(15)30-11-14/h4-12H,3,13H2,1-2H3
InChIKeyLXIJINQPQJQBIU-UHFFFAOYSA-N
XLogP5.87
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.41
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate (CID 66837913) is ethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cnc3c(ccn3C)c2)c2ncc(C(F)(F)F)cc2Cl)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate?
The InChIKey is LXIJINQPQJQBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N4O4S/c1-3-37-23(34)16-4-5-20(18(25)9-16)38(35,36)33(22-19(26)10-17(12-31-22)24(27,28)29)13-14-8-15-6-7-32(2)21(15)30-11-14/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate?
ethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate has a molecular weight of 587.41 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 66837913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).