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

C23H18ClF3N4O4S — CID 66837873

IUPACmethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2cnc3c(ccn3C)c2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C23H18ClF3N4O4S/c1-30-8-7-16-9-14(11-28-20(16)30)13-31(21-19(24)10-17(12-29-21)23(25,26)27)36(33,34)18-5-3-15(4-6-18)22(32)35-2/h3-12H,13H2,1-2H3
InChIKeyPCXGCNQVOYEXTL-UHFFFAOYSA-N
MW538.94 g/mol
LogP4.82
Rot. Bonds6

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

methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate (PubChem CID 66837873) has the molecular formula C23H18ClF3N4O4S and a molecular weight of 538.94 g/mol. Its IUPAC name is methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate
PubChem CID66837873
Molecular FormulaC23H18ClF3N4O4S
Molecular Weight538.94 g/mol
Exact Mass538.07
IUPAC Namemethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2cnc3c(ccn3C)c2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C23H18ClF3N4O4S/c1-30-8-7-16-9-14(11-28-20(16)30)13-31(21-19(24)10-17(12-29-21)23(25,26)27)36(33,34)18-5-3-15(4-6-18)22(32)35-2/h3-12H,13H2,1-2H3
InChIKeyPCXGCNQVOYEXTL-UHFFFAOYSA-N
XLogP4.82
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.94
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate (CID 66837873) is methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2cnc3c(ccn3C)c2)c2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate?
The InChIKey is PCXGCNQVOYEXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4S/c1-30-8-7-16-9-14(11-28-20(16)30)13-31(21-19(24)10-17(12-29-21)23(25,26)27)36(33,34)18-5-3-15(4-6-18)22(32)35-2/h3-12H,13H2,1-2H3.
What are the key properties of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate?
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate has a molecular weight of 538.94 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 66837873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).