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

C21H20F3N7O3S — CID 11720355

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

N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 11720355) has the molecular formula C21H20F3N7O3S and a molecular weight of 507.50 g/mol. Its IUPAC name is N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]-N-methylmethanesulfonamide
• PubChem CID: 11720355
• Molecular Formula: C21H20F3N7O3S
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.13
• IUPAC Name: N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]-N-methylmethanesulfonamide
• SMILES: CN(c1cccnc1CN(c1nc(Nc2cccc3c2CC(=O)N3)ncc1F)C(F)F)S(C)(=O)=O
• InChI: InChI=1S/C21H20F3N7O3S/c1-30(35(2,33)34)17-7-4-8-25-16(17)11-31(20(23)24)19-13(22)10-26-21(29-19)28-15-6-3-5-14-12(15)9-18(32)27-14/h3-8,10,20H,9,11H2,1-2H3,(H,27,32)(H,26,28,29)
• InChIKey: UNPSSUSUXJOCGU-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]-N-methylmethanesulfonamide (CID 11720355) is N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]-N-methylmethanesulfonamide is CN(c1cccnc1CN(c1nc(Nc2cccc3c2CC(=O)N3)ncc1F)C(F)F)S(C)(=O)=O.

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

The InChIKey is UNPSSUSUXJOCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O3S/c1-30(35(2,33)34)17-7-4-8-25-16(17)11-31(20(23)24)19-13(22)10-26-21(29-19)28-15-6-3-5-14-12(15)9-18(32)27-14/h3-8,10,20H,9,11H2,1-2H3,(H,27,32)(H,26,28,29).

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

N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 507.50 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[difluoromethyl-[5-fluoro-2-[(2-oxo-1,3-dihydroindol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 11720355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).