N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide

C31H25F8N5O4S3 — CID 170242441

IUPACN-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide
SMILESO=S1(=O)CCC(Nc2nccc(-c3sc(C45CC(C(F)(F)F)(C4)C5)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4C(F)(F)F)c3F)n2)CC1
InChIInChI=1S/C31H25F8N5O4S3/c32-19-5-2-4-18(30(34,35)36)25(19)51(47,48)44-20-6-1-3-17(22(20)33)23-24(49-26(43-23)28-13-29(14-28,15-28)31(37,38)39)21-7-10-40-27(42-21)41-16-8-11-50(45,46)12-9-16/h1-7,10,16,44H,8-9,11-15H2,(H,40,41,42)
InChIKeyVTTPGCGZZDMFEC-UHFFFAOYSA-N
MW779.76 g/mol
LogP7.34
Rot. Bonds8

About N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide

N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 170242441) has the molecular formula C31H25F8N5O4S3 and a molecular weight of 779.76 g/mol. Its IUPAC name is N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide
PubChem CID170242441
Molecular FormulaC31H25F8N5O4S3
Molecular Weight779.76 g/mol
Exact Mass779.09
IUPAC NameN-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide
SMILESO=S1(=O)CCC(Nc2nccc(-c3sc(C45CC(C(F)(F)F)(C4)C5)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4C(F)(F)F)c3F)n2)CC1
InChIInChI=1S/C31H25F8N5O4S3/c32-19-5-2-4-18(30(34,35)36)25(19)51(47,48)44-20-6-1-3-17(22(20)33)23-24(49-26(43-23)28-13-29(14-28,15-28)31(37,38)39)21-7-10-40-27(42-21)41-16-8-11-50(45,46)12-9-16/h1-7,10,16,44H,8-9,11-15H2,(H,40,41,42)
InChIKeyVTTPGCGZZDMFEC-UHFFFAOYSA-N
XLogP7.34
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.76
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide 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-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide (CID 170242441) is N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide is O=S1(=O)CCC(Nc2nccc(-c3sc(C45CC(C(F)(F)F)(C4)C5)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4C(F)(F)F)c3F)n2)CC1.
What is the InChIKey of N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VTTPGCGZZDMFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F8N5O4S3/c32-19-5-2-4-18(30(34,35)36)25(19)51(47,48)44-20-6-1-3-17(22(20)33)23-24(49-26(43-23)28-13-29(14-28,15-28)31(37,38)39)21-7-10-40-27(42-21)41-16-8-11-50(45,46)12-9-16/h1-7,10,16,44H,8-9,11-15H2,(H,40,41,42).
What are the key properties of N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide?
N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 779.76 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 170242441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).