N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide

C28H27F3N6O3S — CID 167358784

About N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide

N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide (PubChem CID 167358784) has the molecular formula C28H27F3N6O3S and a molecular weight of 584.62 g/mol. Its IUPAC name is N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide
• PubChem CID: 167358784
• Molecular Formula: C28H27F3N6O3S
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.18
• IUPAC Name: N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide
• SMILES: Cc1cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c(F)c1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C28H27F3N6O3S/c1-17-12-23(24(30)25(31)26(17)37-41(38,39)16-18-6-3-2-4-7-18)40-27-21(8-5-10-33-27)22-9-11-34-28(36-22)35-20-13-19(29)14-32-15-20/h2-12,19-20,32,37H,13-16H2,1H3,(H,34,35,36)/t19-,20-/m0/s1
• InChIKey: CYGDGVASNLWDAG-PMACEKPBSA-N
• XLogP: 4.97
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide?

The IUPAC name of N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide (CID 167358784) is N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide.

What is the SMILES notation for N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide?

The canonical SMILES for N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide is Cc1cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c(F)c1NS(=O)(=O)Cc1ccccc1.

What is the InChIKey of N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide?

The InChIKey is CYGDGVASNLWDAG-PMACEKPBSA-N. The full InChI is InChI=1S/C28H27F3N6O3S/c1-17-12-23(24(30)25(31)26(17)37-41(38,39)16-18-6-3-2-4-7-18)40-27-21(8-5-10-33-27)22-9-11-34-28(36-22)35-20-13-19(29)14-32-15-20/h2-12,19-20,32,37H,13-16H2,1H3,(H,34,35,36)/t19-,20-/m0/s1.

What are the key properties of N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide?

N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide has a molecular weight of 584.62 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 167358784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).