N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide

C20H23F3N6O4S — CID 69342854

About N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide

N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide (PubChem CID 69342854) has the molecular formula C20H23F3N6O4S and a molecular weight of 500.50 g/mol. Its IUPAC name is N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide
• PubChem CID: 69342854
• Molecular Formula: C20H23F3N6O4S
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.15
• IUPAC Name: N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)NCC1CN(c2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)CCO1
• InChI: InChI=1S/C20H23F3N6O4S/c1-2-34(31,32)25-9-14-11-29(5-6-33-14)18-15(20(21,22)23)10-24-19(28-18)26-13-3-4-16-12(7-13)8-17(30)27-16/h3-4,7,10,14,25H,2,5-6,8-9,11H2,1H3,(H,27,30)(H,24,26,28)
• InChIKey: HVKKFPQAOBNJBI-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide?

The IUPAC name of N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide (CID 69342854) is N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide.

What is the SMILES notation for N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide?

The canonical SMILES for N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NCC1CN(c2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)CCO1.

What is the InChIKey of N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide?

The InChIKey is HVKKFPQAOBNJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O4S/c1-2-34(31,32)25-9-14-11-29(5-6-33-14)18-15(20(21,22)23)10-24-19(28-18)26-13-3-4-16-12(7-13)8-17(30)27-16/h3-4,7,10,14,25H,2,5-6,8-9,11H2,1H3,(H,27,30)(H,24,26,28).

What are the key properties of N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide?

N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide has a molecular weight of 500.50 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 69342854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).