3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C48H38F6N14O3 — CID 159760485

About 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 159760485) has the molecular formula C48H38F6N14O3 and a molecular weight of 972.92 g/mol. Its IUPAC name is 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

• Compound Name: 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
• PubChem CID: 159760485
• Molecular Formula: C48H38F6N14O3
• Molecular Weight: 972.92 g/mol
• Exact Mass: 972.32
• IUPAC Name: 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
• SMILES: FC(F)(F)c1cccc(-c2ncc3c(n2)N[C@H]2CCN3C2)c1.O=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.O=c1nc2ccccn2c(=O)n1-c1ccccn1
• InChI: InChI=1S/C21H17F3N6O.C15H13F3N4.C12H8N4O2/c22-21(23,24)14-5-3-4-13(10-14)18-26-11-16-19(28-18)30(15-7-9-29(16)12-15)20(31)27-17-6-1-2-8-25-17;16-15(17,18)10-3-1-2-9(6-10)13-19-7-12-14(21-13)20-11-4-5-22(12)8-11;17-11-14-10-6-2-4-8-15(10)12(18)16(11)9-5-1-3-7-13-9/h1-6,8,10-11,15H,7,9,12H2,(H,25,27,31);1-3,6-7,11H,4-5,8H2,(H,19,20,21);1-8H/t15-;11-;/m00./s1
• InChIKey: NEUUYCSRBLJWHR-IPTOZVTRSA-N
• XLogP: 7.60
• TPSA: 184.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.92
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The IUPAC name of 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 159760485) is 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

What is the SMILES notation for 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The canonical SMILES for 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is FC(F)(F)c1cccc(-c2ncc3c(n2)N[C@H]2CCN3C2)c1.O=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.O=c1nc2ccccn2c(=O)n1-c1ccccn1.

What is the InChIKey of 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The InChIKey is NEUUYCSRBLJWHR-IPTOZVTRSA-N. The full InChI is InChI=1S/C21H17F3N6O.C15H13F3N4.C12H8N4O2/c22-21(23,24)14-5-3-4-13(10-14)18-26-11-16-19(28-18)30(15-7-9-29(16)12-15)20(31)27-17-6-1-2-8-25-17;16-15(17,18)10-3-1-2-9(6-10)13-19-7-12-14(21-13)20-11-4-5-22(12)8-11;17-11-14-10-6-2-4-8-15(10)12(18)16(11)9-5-1-3-7-13-9/h1-6,8,10-11,15H,7,9,12H2,(H,25,27,31);1-3,6-7,11H,4-5,8H2,(H,19,20,21);1-8H/t15-;11-;/m00./s1.

What are the key properties of 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 972.92 g/mol, XLogP of 7.60, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 159760485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).