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

C35H33F3N8O4S3 — CID 170242280

IUPACN-[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
SMILESO=S1(=O)CCC(Nc2nccc(-c3sc(N4CC5CCC(C4)N5c4ccccn4)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)n2)CC1
InChIInChI=1S/C35H33F3N8O4S3/c36-25-6-4-7-26(37)33(25)53(49,50)44-27-8-3-5-24(30(27)38)31-32(28-12-16-40-34(42-28)41-21-13-17-52(47,48)18-14-21)51-35(43-31)45-19-22-10-11-23(20-45)46(22)29-9-1-2-15-39-29/h1-9,12,15-16,21-23,44H,10-11,13-14,17-20H2,(H,40,41,42)
InChIKeyFMQXNWCFYKKAOW-UHFFFAOYSA-N
MW782.90 g/mol
LogP5.73
Rot. Bonds9

About 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

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 (PubChem CID 170242280) has the molecular formula C35H33F3N8O4S3 and a molecular weight of 782.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170242280
Molecular FormulaC35H33F3N8O4S3
Molecular Weight782.90 g/mol
Exact Mass782.17
IUPAC NameN-[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
SMILESO=S1(=O)CCC(Nc2nccc(-c3sc(N4CC5CCC(C4)N5c4ccccn4)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)n2)CC1
InChIInChI=1S/C35H33F3N8O4S3/c36-25-6-4-7-26(37)33(25)53(49,50)44-27-8-3-5-24(30(27)38)31-32(28-12-16-40-34(42-28)41-21-13-17-52(47,48)18-14-21)51-35(43-31)45-19-22-10-11-23(20-45)46(22)29-9-1-2-15-39-29/h1-9,12,15-16,21-23,44H,10-11,13-14,17-20H2,(H,40,41,42)
InChIKeyFMQXNWCFYKKAOW-UHFFFAOYSA-N
XLogP5.73
TPSA150.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.90
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S1(=O)CCC(Nc2nccc(-c3sc(N4CC5CCC(C4)N5c4ccccn4)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-(8-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is FMQXNWCFYKKAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N8O4S3/c36-25-6-4-7-26(37)33(25)53(49,50)44-27-8-3-5-24(30(27)38)31-32(28-12-16-40-34(42-28)41-21-13-17-52(47,48)18-14-21)51-35(43-31)45-19-22-10-11-23(20-45)46(22)29-9-1-2-15-39-29/h1-9,12,15-16,21-23,44H,10-11,13-14,17-20H2,(H,40,41,42).
What are the key properties of 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?
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 has a molecular weight of 782.90 g/mol, XLogP of 5.73, 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-(8-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 170242280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).