4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid

C23H18ClF3N4O4S — CID 56952982

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid
SMILESCCn1ncc2cc(CN(c3ncc(C(F)(F)F)cc3Cl)S(=O)(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H18ClF3N4O4S/c1-2-30-20-8-3-14(9-16(20)11-29-30)13-31(21-19(24)10-17(12-28-21)23(25,26)27)36(34,35)18-6-4-15(5-7-18)22(32)33/h3-12H,2,13H2,1H3,(H,32,33)
InChIKeyAVABLTKDQUTJKV-UHFFFAOYSA-N
MW538.94 g/mol
LogP5.22
Rot. Bonds7

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid (PubChem CID 56952982) has the molecular formula C23H18ClF3N4O4S and a molecular weight of 538.94 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid
PubChem CID56952982
Molecular FormulaC23H18ClF3N4O4S
Molecular Weight538.94 g/mol
Exact Mass538.07
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid
SMILESCCn1ncc2cc(CN(c3ncc(C(F)(F)F)cc3Cl)S(=O)(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H18ClF3N4O4S/c1-2-30-20-8-3-14(9-16(20)11-29-30)13-31(21-19(24)10-17(12-28-21)23(25,26)27)36(34,35)18-6-4-15(5-7-18)22(32)33/h3-12H,2,13H2,1H3,(H,32,33)
InChIKeyAVABLTKDQUTJKV-UHFFFAOYSA-N
XLogP5.22
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.94
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid (CID 56952982) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid is CCn1ncc2cc(CN(c3ncc(C(F)(F)F)cc3Cl)S(=O)(=O)c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid?
The InChIKey is AVABLTKDQUTJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4S/c1-2-30-20-8-3-14(9-16(20)11-29-30)13-31(21-19(24)10-17(12-28-21)23(25,26)27)36(34,35)18-6-4-15(5-7-18)22(32)33/h3-12H,2,13H2,1H3,(H,32,33).
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid has a molecular weight of 538.94 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-ethylindazol-5-yl)methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 56952982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).