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

C34H36F3N7O5S3 — CID 170242298

IUPACN-[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
SMILESO=S1(=O)CCC(Nc2nccc(-c3sc(N4C5CCC4CN(C4CCOC4)C5)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)n2)CC1
InChIInChI=1S/C34H36F3N7O5S3/c35-25-4-2-5-26(36)32(25)52(47,48)42-27-6-1-3-24(29(27)37)30-31(28-9-13-38-33(40-28)39-20-11-15-51(45,46)16-12-20)50-34(41-30)44-21-7-8-22(44)18-43(17-21)23-10-14-49-19-23/h1-6,9,13,20-23,42H,7-8,10-12,14-19H2,(H,38,39,40)
InChIKeyHWHNYACECIKALK-UHFFFAOYSA-N
MW775.90 g/mol
LogP4.92
Rot. Bonds9

About 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

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 (PubChem CID 170242298) has the molecular formula C34H36F3N7O5S3 and a molecular weight of 775.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170242298
Molecular FormulaC34H36F3N7O5S3
Molecular Weight775.90 g/mol
Exact Mass775.19
IUPAC NameN-[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
SMILESO=S1(=O)CCC(Nc2nccc(-c3sc(N4C5CCC4CN(C4CCOC4)C5)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)n2)CC1
InChIInChI=1S/C34H36F3N7O5S3/c35-25-4-2-5-26(36)32(25)52(47,48)42-27-6-1-3-24(29(27)37)30-31(28-9-13-38-33(40-28)39-20-11-15-51(45,46)16-12-20)50-34(41-30)44-21-7-8-22(44)18-43(17-21)23-10-14-49-19-23/h1-6,9,13,20-23,42H,7-8,10-12,14-19H2,(H,38,39,40)
InChIKeyHWHNYACECIKALK-UHFFFAOYSA-N
XLogP4.92
TPSA146.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.90
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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-[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-(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
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-[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-[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[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
N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078383
tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170243264
N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[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]acetamide
CID 169078456

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S1(=O)CCC(Nc2nccc(-c3sc(N4C5CCC4CN(C4CCOC4)C5)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)n2)CC1.
What is the InChIKey of 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?
The InChIKey is HWHNYACECIKALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O5S3/c35-25-4-2-5-26(36)32(25)52(47,48)42-27-6-1-3-24(29(27)37)30-31(28-9-13-38-33(40-28)39-20-11-15-51(45,46)16-12-20)50-34(41-30)44-21-7-8-22(44)18-43(17-21)23-10-14-49-19-23/h1-6,9,13,20-23,42H,7-8,10-12,14-19H2,(H,38,39,40).
What are the key properties of 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?
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 has a molecular weight of 775.90 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 12 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-(oxolan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 170242298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).