N-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide

C25H21FN6O3S — CID 4653377

IUPACN-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccc(F)cc2)C=C(c2ccccc2)N3)cc1
InChIInChI=1S/C25H21FN6O3S/c1-16(33)27-20-11-13-21(14-12-20)36(34,35)31-24-29-25-28-22(17-5-3-2-4-6-17)15-23(32(25)30-24)18-7-9-19(26)10-8-18/h2-15,23H,1H3,(H,27,33)(H2,28,29,30,31)
InChIKeyPVKBQBJTIOFMBL-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.23
Rot. Bonds6

About N-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide

N-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide (PubChem CID 4653377) has the molecular formula C25H21FN6O3S and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide
PubChem CID4653377
Molecular FormulaC25H21FN6O3S
Molecular Weight504.55 g/mol
Exact Mass504.14
IUPAC NameN-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccc(F)cc2)C=C(c2ccccc2)N3)cc1
InChIInChI=1S/C25H21FN6O3S/c1-16(33)27-20-11-13-21(14-12-20)36(34,35)31-24-29-25-28-22(17-5-3-2-4-6-17)15-23(32(25)30-24)18-7-9-19(26)10-8-18/h2-15,23H,1H3,(H,27,33)(H2,28,29,30,31)
InChIKeyPVKBQBJTIOFMBL-UHFFFAOYSA-N
XLogP4.23
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide (CID 4653377) is N-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccc(F)cc2)C=C(c2ccccc2)N3)cc1.
What is the InChIKey of N-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide?
The InChIKey is PVKBQBJTIOFMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3S/c1-16(33)27-20-11-13-21(14-12-20)36(34,35)31-24-29-25-28-22(17-5-3-2-4-6-17)15-23(32(25)30-24)18-7-9-19(26)10-8-18/h2-15,23H,1H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of N-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide?
N-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 504.55 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 4653377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).