N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide

C29H29FN4O2S — CID 135185931

IUPACN-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide
SMILESCc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NCc3ccc(F)cc3)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C29H29FN4O2S/c1-19-13-21(3)25(14-20(19)2)26-15-27(34(33-26)24-7-5-4-6-8-24)32-29(36)18-37-17-28(35)31-16-22-9-11-23(30)12-10-22/h4-15H,16-18H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyWNBCWNUHZQIEPY-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.59
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide

N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide (PubChem CID 135185931) has the molecular formula C29H29FN4O2S and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide
PubChem CID135185931
Molecular FormulaC29H29FN4O2S
Molecular Weight516.64 g/mol
Exact Mass516.20
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide
SMILESCc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NCc3ccc(F)cc3)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C29H29FN4O2S/c1-19-13-21(3)25(14-20(19)2)26-15-27(34(33-26)24-7-5-4-6-8-24)32-29(36)18-37-17-28(35)31-16-22-9-11-23(30)12-10-22/h4-15H,16-18H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyWNBCWNUHZQIEPY-UHFFFAOYSA-N
XLogP5.59
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide (CID 135185931) is N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide is Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NCc3ccc(F)cc3)n(-c3ccccc3)n2)cc1C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide?
The InChIKey is WNBCWNUHZQIEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2S/c1-19-13-21(3)25(14-20(19)2)26-15-27(34(33-26)24-7-5-4-6-8-24)32-29(36)18-37-17-28(35)31-16-22-9-11-23(30)12-10-22/h4-15H,16-18H2,1-3H3,(H,31,35)(H,32,36).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide?
N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide has a molecular weight of 516.64 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide is sourced from PubChem (CID 135185931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).