1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C22H18F3N5O3S — CID 59320944

IUPAC1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNS(=O)(=O)c1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1
InChIInChI=1S/C22H18F3N5O3S/c23-22(24,25)13-28-21(31)29-17-3-1-2-16(10-17)19-12-27-20-11-15(8-9-30(19)20)14-4-6-18(7-5-14)34(26,32)33/h1-12H,13H2,(H2,26,32,33)(H2,28,29,31)
InChIKeyREKUPHDTOYKNDI-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.00
Rot. Bonds5

About 1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 59320944) has the molecular formula C22H18F3N5O3S and a molecular weight of 489.48 g/mol. Its IUPAC name is 1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID59320944
Molecular FormulaC22H18F3N5O3S
Molecular Weight489.48 g/mol
Exact Mass489.11
IUPAC Name1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNS(=O)(=O)c1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1
InChIInChI=1S/C22H18F3N5O3S/c23-22(24,25)13-28-21(31)29-17-3-1-2-16(10-17)19-12-27-20-11-15(8-9-30(19)20)14-4-6-18(7-5-14)34(26,32)33/h1-12H,13H2,(H2,26,32,33)(H2,28,29,31)
InChIKeyREKUPHDTOYKNDI-UHFFFAOYSA-N
XLogP4.00
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 59320944) is 1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is NS(=O)(=O)c1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1.
What is the InChIKey of 1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is REKUPHDTOYKNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3S/c23-22(24,25)13-28-21(31)29-17-3-1-2-16(10-17)19-12-27-20-11-15(8-9-30(19)20)14-4-6-18(7-5-14)34(26,32)33/h1-12H,13H2,(H2,26,32,33)(H2,28,29,31).
What are the key properties of 1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 489.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(4-sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 59320944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).