8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C19H18F3N7O3 — CID 140824668

About 8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 140824668) has the molecular formula C19H18F3N7O3 and a molecular weight of 449.39 g/mol. Its IUPAC name is 8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

• Compound Name: 8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• PubChem CID: 140824668
• Molecular Formula: C19H18F3N7O3
• Molecular Weight: 449.39 g/mol
• Exact Mass: 449.14
• IUPAC Name: 8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• SMILES: NC(=O)c1ccc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CCC2C3)nc1
• InChI: InChI=1S/C19H18F3N7O3/c20-19(21,22)9-25-17(31)12-2-3-13-16(26-12)29(11-5-6-28(13)8-11)18(32)27-14-4-1-10(7-24-14)15(23)30/h1-4,7,11H,5-6,8-9H2,(H2,23,30)(H,25,31)(H,24,27,32)
• InChIKey: CYFWCWJBXGHYHE-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 133.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.39
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The IUPAC name of 8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 140824668) is 8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

What is the SMILES notation for 8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The canonical SMILES for 8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is NC(=O)c1ccc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CCC2C3)nc1.

What is the InChIKey of 8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The InChIKey is CYFWCWJBXGHYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7O3/c20-19(21,22)9-25-17(31)12-2-3-13-16(26-12)29(11-5-6-28(13)8-11)18(32)27-14-4-1-10(7-24-14)15(23)30/h1-4,7,11H,5-6,8-9H2,(H2,23,30)(H,25,31)(H,24,27,32).

What are the key properties of 8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 449.39 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 140824668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).