1-butyl-3-(2,4-difluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea

C29H38F2N6O3S — CID 10008556

IUPAC1-butyl-3-(2,4-difluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2c(C)nn(-c3ccc(NS(C)(=O)=O)cc3)c2C)CC1
InChIInChI=1S/C29H38F2N6O3S/c1-5-6-15-36(29(38)32-28-12-7-22(30)18-27(28)31)24-13-16-35(17-14-24)19-26-20(2)33-37(21(26)3)25-10-8-23(9-11-25)34-41(4,39)40/h7-12,18,24,34H,5-6,13-17,19H2,1-4H3,(H,32,38)
InChIKeyLLFZKPXVGYHDEA-UHFFFAOYSA-N
MW588.73 g/mol
LogP5.44
Rot. Bonds10

About 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea

1-butyl-3-(2,4-difluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea (PubChem CID 10008556) 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-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-butyl-3-(2,4-difluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea
PubChem CID10008556
Molecular FormulaC29H38F2N6O3S
Molecular Weight588.73 g/mol
Exact Mass588.27
IUPAC Name1-butyl-3-(2,4-difluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2c(C)nn(-c3ccc(NS(C)(=O)=O)cc3)c2C)CC1
InChIInChI=1S/C29H38F2N6O3S/c1-5-6-15-36(29(38)32-28-12-7-22(30)18-27(28)31)24-13-16-35(17-14-24)19-26-20(2)33-37(21(26)3)25-10-8-23(9-11-25)34-41(4,39)40/h7-12,18,24,34H,5-6,13-17,19H2,1-4H3,(H,32,38)
InChIKeyLLFZKPXVGYHDEA-UHFFFAOYSA-N
XLogP5.44
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 55.44
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-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea (CID 10008556) is 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea is CCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2c(C)nn(-c3ccc(NS(C)(=O)=O)cc3)c2C)CC1.
What is the InChIKey of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea?
The InChIKey is LLFZKPXVGYHDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N6O3S/c1-5-6-15-36(29(38)32-28-12-7-22(30)18-27(28)31)24-13-16-35(17-14-24)19-26-20(2)33-37(21(26)3)25-10-8-23(9-11-25)34-41(4,39)40/h7-12,18,24,34H,5-6,13-17,19H2,1-4H3,(H,32,38).
What are the key properties of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea?
1-butyl-3-(2,4-difluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea has a molecular weight of 588.73 g/mol, XLogP of 5.44, 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-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 10008556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).