4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate

C23H16F4N3O5S- — CID 118010051

IUPAC4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)nc2ccc(F)cn12
InChIInChI=1S/C23H17F4N3O5S/c1-14-21(28-20-11-6-17(24)13-29(14)20)30(12-15-2-7-18(8-3-15)35-23(25,26)27)36(33,34)19-9-4-16(5-10-19)22(31)32/h2-11,13H,12H2,1H3,(H,31,32)/p-1
InChIKeyYJTNAIAMHRHQJE-UHFFFAOYSA-M
MW522.46 g/mol
LogP3.44
Rot. Bonds7

About 4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate

4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate (PubChem CID 118010051) has the molecular formula C23H16F4N3O5S- and a molecular weight of 522.46 g/mol. Its IUPAC name is 4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
PubChem CID118010051
Molecular FormulaC23H16F4N3O5S-
Molecular Weight522.46 g/mol
Exact Mass522.08
IUPAC Name4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)nc2ccc(F)cn12
InChIInChI=1S/C23H17F4N3O5S/c1-14-21(28-20-11-6-17(24)13-29(14)20)30(12-15-2-7-18(8-3-15)35-23(25,26)27)36(33,34)19-9-4-16(5-10-19)22(31)32/h2-11,13H,12H2,1H3,(H,31,32)/p-1
InChIKeyYJTNAIAMHRHQJE-UHFFFAOYSA-M
XLogP3.44
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
The IUPAC name of 4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate (CID 118010051) is 4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate.
What is the SMILES notation for 4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
The canonical SMILES for 4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)nc2ccc(F)cn12.
What is the InChIKey of 4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
The InChIKey is YJTNAIAMHRHQJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17F4N3O5S/c1-14-21(28-20-11-6-17(24)13-29(14)20)30(12-15-2-7-18(8-3-15)35-23(25,26)27)36(33,34)19-9-4-16(5-10-19)22(31)32/h2-11,13H,12H2,1H3,(H,31,32)/p-1.
What are the key properties of 4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate has a molecular weight of 522.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate is sourced from PubChem (CID 118010051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).