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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Related Compounds

Methyl 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[(3,4-difluorophenyl)methyl]sulfamoyl]benzoate
CID 57378058
Methyl 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 57378059
Methyl 4-(N-(6-Chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-N-(4-trifluoromethoxybenzyl)sulfamoyl)benzoate
CID 67953962
Sodium 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 118010050
2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate
CID 2335638
Methyl 4-((4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl)sulfonyl)benzoate
CID 71802157
methyl 2-[4-(1-propyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridine-1(2H)-sulfonyl]benzoate
CID 71840188
ethyl 3-[({1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrol-2-yl}sulfonyl)amino]benzenecarboxylate
CID 1473932
Ethyl 4-({4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}sulfonyl)benzoate
CID 1504281
4-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-[(1-pyridin-2-ylpiperidin-4-yl)methyl]sulfamoyl]benzoic acid
CID 49784660
Ethyl 4-({7-[(4-methylphenyl)sulfonyl]-4-[(2,2,2-trifluoroethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoate
CID 59648368
Methyl 4-(N-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(cyclopentylmethyl)sulfamoyl)benzoate
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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).