1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid

C16H15F3N6O5S — CID 141256901

About 1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid

1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid (PubChem CID 141256901) has the molecular formula C16H15F3N6O5S and a molecular weight of 460.39 g/mol. Its IUPAC name is 1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid
• PubChem CID: 141256901
• Molecular Formula: C16H15F3N6O5S
• Molecular Weight: 460.39 g/mol
• Exact Mass: 460.08
• IUPAC Name: 1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid
• SMILES: NC(=O)C(CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(=O)(=O)O
• InChI: InChI=1S/C16H15F3N6O5S/c17-16(18,19)9-5-22-15(23-8-1-2-10-7(3-8)4-12(26)24-10)25-14(9)21-6-11(13(20)27)31(28,29)30/h1-3,5,11H,4,6H2,(H2,20,27)(H,24,26)(H,28,29,30)(H2,21,22,23,25)
• InChIKey: HHJSSXSWDZZXJO-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 176.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid?

The IUPAC name of 1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid (CID 141256901) is 1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid.

What is the SMILES notation for 1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid?

The canonical SMILES for 1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid is NC(=O)C(CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(=O)(=O)O.

What is the InChIKey of 1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid?

The InChIKey is HHJSSXSWDZZXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O5S/c17-16(18,19)9-5-22-15(23-8-1-2-10-7(3-8)4-12(26)24-10)25-14(9)21-6-11(13(20)27)31(28,29)30/h1-3,5,11H,4,6H2,(H2,20,27)(H,24,26)(H,28,29,30)(H2,21,22,23,25).

What are the key properties of 1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid?

1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid has a molecular weight of 460.39 g/mol, XLogP of 0.89, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid is sourced from PubChem (CID 141256901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).