N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide

C19H23F3N6O3S — CID 91601387

About N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide

N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide (PubChem CID 91601387) has the molecular formula C19H23F3N6O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide
• PubChem CID: 91601387
• Molecular Formula: C19H23F3N6O3S
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.15
• IUPAC Name: N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)N(C)CCCNc1nc(Nc2cccc3c2NC(=O)C3)ncc1C(F)(F)F
• InChI: InChI=1S/C19H23F3N6O3S/c1-3-32(30,31)28(2)9-5-8-23-17-13(19(20,21)22)11-24-18(27-17)25-14-7-4-6-12-10-15(29)26-16(12)14/h4,6-7,11H,3,5,8-10H2,1-2H3,(H,26,29)(H2,23,24,25,27)
• InChIKey: WBDKJHTXUXHFED-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide?

The IUPAC name of N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide (CID 91601387) is N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide.

What is the SMILES notation for N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide?

The canonical SMILES for N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide is CCS(=O)(=O)N(C)CCCNc1nc(Nc2cccc3c2NC(=O)C3)ncc1C(F)(F)F.

What is the InChIKey of N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide?

The InChIKey is WBDKJHTXUXHFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O3S/c1-3-32(30,31)28(2)9-5-8-23-17-13(19(20,21)22)11-24-18(27-17)25-14-7-4-6-12-10-15(29)26-16(12)14/h4,6-7,11H,3,5,8-10H2,1-2H3,(H,26,29)(H2,23,24,25,27).

What are the key properties of N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide?

N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide has a molecular weight of 472.49 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide is sourced from PubChem (CID 91601387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).