3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
C48H50F6N14O3 — CID 157218242
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)[C@@H]1CCCN1c1ccc2c(n1)N[C@H]1CCCN2C1.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H]3C(F)(F)F)ccc2N2CCC[C@H]1C2.O=c1nc2ccccn2c(=O)n1-c1ccccn1
InChIInChI=1S/C21H23F3N6O.C15H19F3N4.C12H8N4O2/c22-21(23,24)16-6-4-12-29(16)18-9-8-15-19(27-18)30(14-5-3-11-28(15)13-14)20(31)26-17-7-1-2-10-25-17;16-15(17,18)12-4-2-8-22(12)13-6-5-11-14(20-13)19-10-3-1-7-21(11)9-10;17-11-14-10-6-2-4-8-15(10)12(18)16(11)9-5-1-3-7-13-9/h1-2,7-10,14,16H,3-6,11-13H2,(H,25,26,31);5-6,10,12H,1-4,7-9H2,(H,19,20);1-8H/t14-,16-;10-,12-;/m00./s1
InChIKeyASRCMZJNFPZGAM-DVQZEDMVSA-N
MW985.01 g/mol
LogP7.28
Rot. Bonds4
About 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 157218242) has the molecular formula C48H50F6N14O3 and a molecular weight of 985.01 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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene |
|---|---|
| PubChem CID | 157218242 |
| Molecular Formula | C48H50F6N14O3 |
| Molecular Weight | 985.01 g/mol |
| Exact Mass | 984.41 |
| IUPAC Name | 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene |
| SMILES | FC(F)(F)[C@@H]1CCCN1c1ccc2c(n1)N[C@H]1CCCN2C1.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H]3C(F)(F)F)ccc2N2CCC[C@H]1C2.O=c1nc2ccccn2c(=O)n1-c1ccccn1 |
| InChI | InChI=1S/C21H23F3N6O.C15H19F3N4.C12H8N4O2/c22-21(23,24)16-6-4-12-29(16)18-9-8-15-19(27-18)30(14-5-3-11-28(15)13-14)20(31)26-17-7-1-2-10-25-17;16-15(17,18)12-4-2-8-22(12)13-6-5-11-14(20-13)19-10-3-1-7-21(11)9-10;17-11-14-10-6-2-4-8-15(10)12(18)16(11)9-5-1-3-7-13-9/h1-2,7-10,14,16H,3-6,11-13H2,(H,25,26,31);5-6,10,12H,1-4,7-9H2,(H,19,20);1-8H/t14-,16-;10-,12-;/m00./s1 |
| InChIKey | ASRCMZJNFPZGAM-DVQZEDMVSA-N |
| XLogP | 7.28 |
| TPSA | 165.26 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 | 985.01 |
| LogP ≤ 5 | 7.28 |
| 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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 157218242) is 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is FC(F)(F)[C@@H]1CCCN1c1ccc2c(n1)N[C@H]1CCCN2C1.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H]3C(F)(F)F)ccc2N2CCC[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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is ASRCMZJNFPZGAM-DVQZEDMVSA-N. The full InChI is InChI=1S/C21H23F3N6O.C15H19F3N4.C12H8N4O2/c22-21(23,24)16-6-4-12-29(16)18-9-8-15-19(27-18)30(14-5-3-11-28(15)13-14)20(31)26-17-7-1-2-10-25-17;16-15(17,18)12-4-2-8-22(12)13-6-5-11-14(20-13)19-10-3-1-7-21(11)9-10;17-11-14-10-6-2-4-8-15(10)12(18)16(11)9-5-1-3-7-13-9/h1-2,7-10,14,16H,3-6,11-13H2,(H,25,26,31);5-6,10,12H,1-4,7-9H2,(H,19,20);1-8H/t14-,16-;10-,12-;/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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 985.01 g/mol, XLogP of 7.28, 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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 157218242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157218242 — identifiers, structure, computed properties (public domain)
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