7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid

C23H22F3N6O3P — CID 170316692

About 7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid

7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 170316692) has the molecular formula C23H22F3N6O3P and a molecular weight of 518.44 g/mol. Its IUPAC name is 7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid
• PubChem CID: 170316692
• Molecular Formula: C23H22F3N6O3P
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.14
• IUPAC Name: 7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid
• SMILES: CP(C)(=O)c1c(C#N)ccc2c(-c3nc(NC4CCC45CN(C(=O)O)C5)ncc3C(F)(F)F)c[nH]c12
• InChI: InChI=1S/C23H22F3N6O3P/c1-36(2,35)19-12(7-27)3-4-13-14(8-28-18(13)19)17-15(23(24,25)26)9-29-20(31-17)30-16-5-6-22(16)10-32(11-22)21(33)34/h3-4,8-9,16,28H,5-6,10-11H2,1-2H3,(H,33,34)(H,29,30,31)
• InChIKey: DHOBGRRPKHVSDU-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 135.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid?

The IUPAC name of 7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 170316692) is 7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid.

What is the SMILES notation for 7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid?

The canonical SMILES for 7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid is CP(C)(=O)c1c(C#N)ccc2c(-c3nc(NC4CCC45CN(C(=O)O)C5)ncc3C(F)(F)F)c[nH]c12.

What is the InChIKey of 7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid?

The InChIKey is DHOBGRRPKHVSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N6O3P/c1-36(2,35)19-12(7-27)3-4-13-14(8-28-18(13)19)17-15(23(24,25)26)9-29-20(31-17)30-16-5-6-22(16)10-32(11-22)21(33)34/h3-4,8-9,16,28H,5-6,10-11H2,1-2H3,(H,33,34)(H,29,30,31).

What are the key properties of 7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid?

7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 518.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 170316692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).