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

C24H20ClF3N4O4S — CID 66837837

IUPACethyl 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)cc1
InChIInChI=1S/C24H20ClF3N4O4S/c1-3-36-23(33)16-4-6-19(7-5-16)37(34,35)32(22-20(25)11-18(13-30-22)24(26,27)28)14-15-10-17-8-9-31(2)21(17)29-12-15/h4-13H,3,14H2,1-2H3
InChIKeyBJNVHHNVFJQZQG-UHFFFAOYSA-N
MW552.96 g/mol
LogP5.21
Rot. Bonds7

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

ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate (PubChem CID 66837837) has the molecular formula C24H20ClF3N4O4S and a molecular weight of 552.96 g/mol. Its IUPAC name is ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate
PubChem CID66837837
Molecular FormulaC24H20ClF3N4O4S
Molecular Weight552.96 g/mol
Exact Mass552.08
IUPAC Nameethyl 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)cc1
InChIInChI=1S/C24H20ClF3N4O4S/c1-3-36-23(33)16-4-6-19(7-5-16)37(34,35)32(22-20(25)11-18(13-30-22)24(26,27)28)14-15-10-17-8-9-31(2)21(17)29-12-15/h4-13H,3,14H2,1-2H3
InChIKeyBJNVHHNVFJQZQG-UHFFFAOYSA-N
XLogP5.21
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.96
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate (CID 66837837) is ethyl 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 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 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)cc1.
What is the InChIKey of ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate?
The InChIKey is BJNVHHNVFJQZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O4S/c1-3-36-23(33)16-4-6-19(7-5-16)37(34,35)32(22-20(25)11-18(13-30-22)24(26,27)28)14-15-10-17-8-9-31(2)21(17)29-12-15/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate?
ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate has a molecular weight of 552.96 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 66837837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).