2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C36H37F3N6O5S3 — CID 46927596

IUPAC2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1
InChIInChI=1S/C36H37F3N6O5S3/c1-22(2)35-43-32(23-6-4-7-25(20-23)44-53(48,49)34-27(37)8-5-9-28(34)38)33(51-35)30-12-15-40-36(42-30)41-24-10-11-31(29(39)21-24)50-26-13-16-45(17-14-26)18-19-52(3,46)47/h4-12,15,20-22,26,44H,13-14,16-19H2,1-3H3,(H,40,41,42)
InChIKeySEGPFUFPTSZAJF-UHFFFAOYSA-N
MW786.92 g/mol
LogP7.24
Rot. Bonds13

About 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 46927596) has the molecular formula C36H37F3N6O5S3 and a molecular weight of 786.92 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID46927596
Molecular FormulaC36H37F3N6O5S3
Molecular Weight786.92 g/mol
Exact Mass786.19
IUPAC Name2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1
InChIInChI=1S/C36H37F3N6O5S3/c1-22(2)35-43-32(23-6-4-7-25(20-23)44-53(48,49)34-27(37)8-5-9-28(34)38)33(51-35)30-12-15-40-36(42-30)41-24-10-11-31(29(39)21-24)50-26-13-16-45(17-14-26)18-19-52(3,46)47/h4-12,15,20-22,26,44H,13-14,16-19H2,1-3H3,(H,40,41,42)
InChIKeySEGPFUFPTSZAJF-UHFFFAOYSA-N
XLogP7.24
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.92
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 46927596) is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1.
What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is SEGPFUFPTSZAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N6O5S3/c1-22(2)35-43-32(23-6-4-7-25(20-23)44-53(48,49)34-27(37)8-5-9-28(34)38)33(51-35)30-12-15-40-36(42-30)41-24-10-11-31(29(39)21-24)50-26-13-16-45(17-14-26)18-19-52(3,46)47/h4-12,15,20-22,26,44H,13-14,16-19H2,1-3H3,(H,40,41,42).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 786.92 g/mol, XLogP of 7.24, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46927596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).