N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide

C22H23F3N8O3S — CID 11504770

About N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide

N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide (PubChem CID 11504770) has the molecular formula C22H23F3N8O3S and a molecular weight of 536.54 g/mol. Its IUPAC name is N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 11504770
• Molecular Formula: C22H23F3N8O3S
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.16
• IUPAC Name: N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide
• SMILES: Cc1nc(CN(c2nc(Nc3ccc4c(c3)NC(=O)C4)ncc2F)C(F)F)c(N(C)S(C)(=O)=O)nc1C
• InChI: InChI=1S/C22H23F3N8O3S/c1-11-12(2)28-20(32(3)37(4,35)36)17(27-11)10-33(21(24)25)19-15(23)9-26-22(31-19)29-14-6-5-13-7-18(34)30-16(13)8-14/h5-6,8-9,21H,7,10H2,1-4H3,(H,30,34)(H,26,29,31)
• InChIKey: CDMYGKFAECSKLY-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide (CID 11504770) is N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide is Cc1nc(CN(c2nc(Nc3ccc4c(c3)NC(=O)C4)ncc2F)C(F)F)c(N(C)S(C)(=O)=O)nc1C.

What is the InChIKey of N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide?

The InChIKey is CDMYGKFAECSKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8O3S/c1-11-12(2)28-20(32(3)37(4,35)36)17(27-11)10-33(21(24)25)19-15(23)9-26-22(31-19)29-14-6-5-13-7-18(34)30-16(13)8-14/h5-6,8-9,21H,7,10H2,1-4H3,(H,30,34)(H,26,29,31).

What are the key properties of N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide?

N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 536.54 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-5,6-dimethylpyrazin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 11504770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).