1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C26H28F3N5O3S — CID 130356320

IUPAC1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)N(Cc1ccccc1)Cc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C26H28F3N5O3S/c27-26(28,29)17-33-13-12-21(31-33)16-34(15-18-6-2-1-3-7-18)38(36,37)32-25(35)30-24-22-10-4-8-19(22)14-20-9-5-11-23(20)24/h1-3,6-7,12-14H,4-5,8-11,15-17H2,(H2,30,32,35)
InChIKeyKJXCAZOXEWRYEE-UHFFFAOYSA-N
MW547.60 g/mol
LogP4.49
Rot. Bonds8

About 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 130356320) has the molecular formula C26H28F3N5O3S and a molecular weight of 547.60 g/mol. Its IUPAC name is 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID130356320
Molecular FormulaC26H28F3N5O3S
Molecular Weight547.60 g/mol
Exact Mass547.19
IUPAC Name1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)N(Cc1ccccc1)Cc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C26H28F3N5O3S/c27-26(28,29)17-33-13-12-21(31-33)16-34(15-18-6-2-1-3-7-18)38(36,37)32-25(35)30-24-22-10-4-8-19(22)14-20-9-5-11-23(20)24/h1-3,6-7,12-14H,4-5,8-11,15-17H2,(H2,30,32,35)
InChIKeyKJXCAZOXEWRYEE-UHFFFAOYSA-N
XLogP4.49
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 130356320) is 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)N(Cc1ccccc1)Cc1ccn(CC(F)(F)F)n1.
What is the InChIKey of 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is KJXCAZOXEWRYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3S/c27-26(28,29)17-33-13-12-21(31-33)16-34(15-18-6-2-1-3-7-18)38(36,37)32-25(35)30-24-22-10-4-8-19(22)14-20-9-5-11-23(20)24/h1-3,6-7,12-14H,4-5,8-11,15-17H2,(H2,30,32,35).
What are the key properties of 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 547.60 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 130356320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).