N-[3-[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]propyl]-N-propan-2-ylmethanesulfonamide

C20H25F3N6O3S — CID 11525963

About N-[3-[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]propyl]-N-propan-2-ylmethanesulfonamide

N-[3-[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]propyl]-N-propan-2-ylmethanesulfonamide (PubChem CID 11525963) has the molecular formula C20H25F3N6O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[3-[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]propyl]-N-propan-2-ylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]propyl]-N-propan-2-ylmethanesulfonamide
• PubChem CID: 11525963
• Molecular Formula: C20H25F3N6O3S
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.17
• IUPAC Name: N-[3-[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]propyl]-N-propan-2-ylmethanesulfonamide
• SMILES: CC(C)N(CCCN(c1nc(Nc2ccc3c(c2)NC(=O)C3)ncc1F)C(F)F)S(C)(=O)=O
• InChI: InChI=1S/C20H25F3N6O3S/c1-12(2)29(33(3,31)32)8-4-7-28(19(22)23)18-15(21)11-24-20(27-18)25-14-6-5-13-9-17(30)26-16(13)10-14/h5-6,10-12,19H,4,7-9H2,1-3H3,(H,26,30)(H,24,25,27)
• InChIKey: YATJWGQTWRNWTN-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]propyl]-N-propan-2-ylmethanesulfonamide?

The IUPAC name of N-[3-[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]propyl]-N-propan-2-ylmethanesulfonamide (CID 11525963) is N-[3-[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]propyl]-N-propan-2-ylmethanesulfonamide.

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

The canonical SMILES for N-[3-[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]propyl]-N-propan-2-ylmethanesulfonamide is CC(C)N(CCCN(c1nc(Nc2ccc3c(c2)NC(=O)C3)ncc1F)C(F)F)S(C)(=O)=O.

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

The InChIKey is YATJWGQTWRNWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O3S/c1-12(2)29(33(3,31)32)8-4-7-28(19(22)23)18-15(21)11-24-20(27-18)25-14-6-5-13-9-17(30)26-16(13)10-14/h5-6,10-12,19H,4,7-9H2,1-3H3,(H,26,30)(H,24,25,27).

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

N-[3-[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]amino]propyl]-N-propan-2-ylmethanesulfonamide has a molecular weight of 486.52 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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]propyl]-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 11525963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).