1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea

C29H38F2N6O3S — CID 67038513

IUPAC1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2c(C)nn(-c3ccc(S(=O)(=O)NC)cc3)c2C)CC1
InChIInChI=1S/C29H38F2N6O3S/c1-5-6-15-36(29(38)33-28-12-7-22(30)18-27(28)31)23-13-16-35(17-14-23)19-26-20(2)34-37(21(26)3)24-8-10-25(11-9-24)41(39,40)32-4/h7-12,18,23,32H,5-6,13-17,19H2,1-4H3,(H,33,38)
InChIKeyHRSYPSJUXRZTSU-UHFFFAOYSA-N
MW588.73 g/mol
LogP4.97
Rot. Bonds10

About 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea

1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea (PubChem CID 67038513) has the molecular formula C29H38F2N6O3S and a molecular weight of 588.73 g/mol. Its IUPAC name is 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea
PubChem CID67038513
Molecular FormulaC29H38F2N6O3S
Molecular Weight588.73 g/mol
Exact Mass588.27
IUPAC Name1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2c(C)nn(-c3ccc(S(=O)(=O)NC)cc3)c2C)CC1
InChIInChI=1S/C29H38F2N6O3S/c1-5-6-15-36(29(38)33-28-12-7-22(30)18-27(28)31)23-13-16-35(17-14-23)19-26-20(2)34-37(21(26)3)24-8-10-25(11-9-24)41(39,40)32-4/h7-12,18,23,32H,5-6,13-17,19H2,1-4H3,(H,33,38)
InChIKeyHRSYPSJUXRZTSU-UHFFFAOYSA-N
XLogP4.97
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.73
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea (CID 67038513) is 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea is CCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2c(C)nn(-c3ccc(S(=O)(=O)NC)cc3)c2C)CC1.
What is the InChIKey of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea?
The InChIKey is HRSYPSJUXRZTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N6O3S/c1-5-6-15-36(29(38)33-28-12-7-22(30)18-27(28)31)23-13-16-35(17-14-23)19-26-20(2)34-37(21(26)3)24-8-10-25(11-9-24)41(39,40)32-4/h7-12,18,23,32H,5-6,13-17,19H2,1-4H3,(H,33,38).
What are the key properties of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea?
1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea has a molecular weight of 588.73 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[3,5-dimethyl-1-[4-(methylsulfamoyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 67038513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).