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

C34H36F3N7O4S3 — CID 169078555

IUPACN-[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
SMILESCN(C)C1CC2CCC(C1)N2c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NC3CC4(C3)CS(=O)(=O)C4)n2)s1
InChIInChI=1S/C34H36F3N7O4S3/c1-43(2)22-13-20-9-10-21(14-22)44(20)33-41-29(23-5-3-8-26(28(23)37)42-51(47,48)31-24(35)6-4-7-25(31)36)30(49-33)27-11-12-38-32(40-27)39-19-15-34(16-19)17-50(45,46)18-34/h3-8,11-12,19-22,42H,9-10,13-18H2,1-2H3,(H,38,39,40)
InChIKeyQZNRFZJLKZBASS-UHFFFAOYSA-N
MW759.90 g/mol
LogP5.54
Rot. Bonds9

About 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

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 (PubChem CID 169078555) has the molecular formula C34H36F3N7O4S3 and a molecular weight of 759.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID169078555
Molecular FormulaC34H36F3N7O4S3
Molecular Weight759.90 g/mol
Exact Mass759.19
IUPAC NameN-[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
SMILESCN(C)C1CC2CCC(C1)N2c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NC3CC4(C3)CS(=O)(=O)C4)n2)s1
InChIInChI=1S/C34H36F3N7O4S3/c1-43(2)22-13-20-9-10-21(14-22)44(20)33-41-29(23-5-3-8-26(28(23)37)42-51(47,48)31-24(35)6-4-7-25(31)36)30(49-33)27-11-12-38-32(40-27)39-19-15-34(16-19)17-50(45,46)18-34/h3-8,11-12,19-22,42H,9-10,13-18H2,1-2H3,(H,38,39,40)
InChIKeyQZNRFZJLKZBASS-UHFFFAOYSA-N
XLogP5.54
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.90
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C1CC2CCC(C1)N2c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NC3CC4(C3)CS(=O)(=O)C4)n2)s1.
What is the InChIKey of 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?
The InChIKey is QZNRFZJLKZBASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O4S3/c1-43(2)22-13-20-9-10-21(14-22)44(20)33-41-29(23-5-3-8-26(28(23)37)42-51(47,48)31-24(35)6-4-7-25(31)36)30(49-33)27-11-12-38-32(40-27)39-19-15-34(16-19)17-50(45,46)18-34/h3-8,11-12,19-22,42H,9-10,13-18H2,1-2H3,(H,38,39,40).
What are the key properties of 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?
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 has a molecular weight of 759.90 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169078555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).