4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol

C28H33F3N6O3S — CID 59274897

About 4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol

4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol (PubChem CID 59274897) has the molecular formula C28H33F3N6O3S and a molecular weight of 590.67 g/mol. Its IUPAC name is 4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol.

Molecular Properties

• Compound Name: 4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol
• PubChem CID: 59274897
• Molecular Formula: C28H33F3N6O3S
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.23
• IUPAC Name: 4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol
• SMILES: Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CCC(F)(F)CC5)CC4)cc3)n2)ccc1F
• InChI: InChI=1S/C28H33F3N6O3S/c1-20-18-22(4-7-24(20)29)33-25-8-13-32-26(35-25)34-21-2-5-23(6-3-21)41(39,40)37-16-9-27(38,10-17-37)19-36-14-11-28(30,31)12-15-36/h2-8,13,18,38H,9-12,14-17,19H2,1H3,(H2,32,33,34,35)
• InChIKey: NHVGUYJLYIDRPF-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol?

The IUPAC name of 4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol (CID 59274897) is 4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol.

What is the SMILES notation for 4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol?

The canonical SMILES for 4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol is Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CCC(F)(F)CC5)CC4)cc3)n2)ccc1F.

What is the InChIKey of 4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol?

The InChIKey is NHVGUYJLYIDRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O3S/c1-20-18-22(4-7-24(20)29)33-25-8-13-32-26(35-25)34-21-2-5-23(6-3-21)41(39,40)37-16-9-27(38,10-17-37)19-36-14-11-28(30,31)12-15-36/h2-8,13,18,38H,9-12,14-17,19H2,1H3,(H2,32,33,34,35).

What are the key properties of 4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol?

4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol has a molecular weight of 590.67 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol is sourced from PubChem (CID 59274897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).