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

C29H29F3N6O3S — CID 146528109

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

N-[2,3-difluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide (PubChem CID 146528109) has the molecular formula C29H29F3N6O3S and a molecular weight of 598.65 g/mol. Its IUPAC name is N-[2,3-difluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2,3-difluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide
• PubChem CID: 146528109
• Molecular Formula: C29H29F3N6O3S
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.20
• IUPAC Name: N-[2,3-difluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide
• SMILES: Cc1cc(Oc2ncccc2-c2ccnc(NC3CNC[C@@](C)(F)C3)n2)c(F)c(F)c1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C29H29F3N6O3S/c1-18-13-23(24(30)25(31)26(18)38-42(39,40)16-19-7-4-3-5-8-19)41-27-21(9-6-11-34-27)22-10-12-35-28(37-22)36-20-14-29(2,32)17-33-15-20/h3-13,20,33,38H,14-17H2,1-2H3,(H,35,36,37)/t20?,29-/m0/s1
• InChIKey: GLYFQVPDOLFKQO-PRTIIRGTSA-N
• XLogP: 5.36
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	5.36
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-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide?

The IUPAC name of N-[2,3-difluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide (CID 146528109) is N-[2,3-difluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-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-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide?

The canonical SMILES for N-[2,3-difluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide is Cc1cc(Oc2ncccc2-c2ccnc(NC3CNC[C@@](C)(F)C3)n2)c(F)c(F)c1NS(=O)(=O)Cc1ccccc1.

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

The InChIKey is GLYFQVPDOLFKQO-PRTIIRGTSA-N. The full InChI is InChI=1S/C29H29F3N6O3S/c1-18-13-23(24(30)25(31)26(18)38-42(39,40)16-19-7-4-3-5-8-19)41-27-21(9-6-11-34-27)22-10-12-35-28(37-22)36-20-14-29(2,32)17-33-15-20/h3-13,20,33,38H,14-17H2,1-2H3,(H,35,36,37)/t20?,29-/m0/s1.

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

N-[2,3-difluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide has a molecular weight of 598.65 g/mol, XLogP of 5.36, 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-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 146528109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).