2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C39H43F2N7O5S3 — CID 70853794

About 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 70853794) has the molecular formula C39H43F2N7O5S3 and a molecular weight of 824.01 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 70853794
• Molecular Formula: C39H43F2N7O5S3
• Molecular Weight: 824.01 g/mol
• Exact Mass: 823.25
• IUPAC Name: 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: COc1cc(N2CCC(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(N3CCCC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)n1
• InChI: InChI=1S/C39H43F2N7O5S3/c1-25-22-32(34(53-2)24-33(25)47-19-13-26(14-20-47)15-21-55(3,49)50)44-38-42-16-12-31(43-38)36-35(45-39(54-36)48-17-4-5-18-48)27-8-6-9-28(23-27)46-56(51,52)37-29(40)10-7-11-30(37)41/h6-12,16,22-24,26,46H,4-5,13-15,17-21H2,1-3H3,(H,42,43,44)
• InChIKey: GJNRJQHNCKHMJI-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 146.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.01
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 70853794) is 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is COc1cc(N2CCC(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(N3CCCC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)n1.

What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The InChIKey is GJNRJQHNCKHMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F2N7O5S3/c1-25-22-32(34(53-2)24-33(25)47-19-13-26(14-20-47)15-21-55(3,49)50)44-38-42-16-12-31(43-38)36-35(45-39(54-36)48-17-4-5-18-48)27-8-6-9-28(23-27)46-56(51,52)37-29(40)10-7-11-30(37)41/h6-12,16,22-24,26,46H,4-5,13-15,17-21H2,1-3H3,(H,42,43,44).

What are the key properties of 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 824.01 g/mol, XLogP of 7.66, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 70853794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).