N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C31H28F3N5O4S3 — CID 169078443

IUPACN-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESO=S1(=O)CC2(CC(Nc3nccc(-c4sc(C56CCC(C5)C6)nc4-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4F)n3)C2)C1
InChIInChI=1S/C31H28F3N5O4S3/c32-20-4-2-5-21(33)27(20)46(42,43)39-22-6-1-3-19(24(22)34)25-26(44-28(38-25)31-9-7-17(11-31)12-31)23-8-10-35-29(37-23)36-18-13-30(14-18)15-45(40,41)16-30/h1-6,8,10,17-18,39H,7,9,11-16H2,(H,35,36,37)
InChIKeySFHRBKILLPHTEK-UHFFFAOYSA-N
MW687.79 g/mol
LogP5.92
Rot. Bonds8

About N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 169078443) has the molecular formula C31H28F3N5O4S3 and a molecular weight of 687.79 g/mol. Its IUPAC name is N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID169078443
Molecular FormulaC31H28F3N5O4S3
Molecular Weight687.79 g/mol
Exact Mass687.13
IUPAC NameN-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESO=S1(=O)CC2(CC(Nc3nccc(-c4sc(C56CCC(C5)C6)nc4-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4F)n3)C2)C1
InChIInChI=1S/C31H28F3N5O4S3/c32-20-4-2-5-21(33)27(20)46(42,43)39-22-6-1-3-19(24(22)34)25-26(44-28(38-25)31-9-7-17(11-31)12-31)23-8-10-35-29(37-23)36-18-13-30(14-18)15-45(40,41)16-30/h1-6,8,10,17-18,39H,7,9,11-16H2,(H,35,36,37)
InChIKeySFHRBKILLPHTEK-UHFFFAOYSA-N
XLogP5.92
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.79
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide with MolForge

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Related Compounds

N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078566
N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078437
N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide
CID 169078568
N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078535
N-[3-[2-[3-(dimethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078555
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
N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide
CID 170243142
N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 170243021
N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 170242350
N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(oxolan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 170242298
N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 170242299
N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-(8-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 170242280

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 169078443) is N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is O=S1(=O)CC2(CC(Nc3nccc(-c4sc(C56CCC(C5)C6)nc4-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4F)n3)C2)C1.
What is the InChIKey of N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is SFHRBKILLPHTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O4S3/c32-20-4-2-5-21(33)27(20)46(42,43)39-22-6-1-3-19(24(22)34)25-26(44-28(38-25)31-9-7-17(11-31)12-31)23-8-10-35-29(37-23)36-18-13-30(14-18)15-45(40,41)16-30/h1-6,8,10,17-18,39H,7,9,11-16H2,(H,35,36,37).
What are the key properties of N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 687.79 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 169078443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).