(9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
C86H80F4N28O4S — CID 158475785
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCN(C)c1cc(-c2ncc3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2nc(C)c3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)ccn1.Cc1ccc(-c2nc(C)c3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)cn1.O=C(Nc1nc2ccc(F)cc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2
InChIInChI=1S/C23H16F4N6OS.C21H22N8O.2C21H21N7O/c24-14-4-5-16-18(9-14)35-21(29-16)31-22(34)33-15-6-7-32(11-15)17-10-28-19(30-20(17)33)12-2-1-3-13(8-12)23(25,26)27;1-27(2)18-11-14(6-9-23-18)19-24-12-16-20(26-19)29(15-7-10-28(16)13-15)21(30)25-17-5-3-4-8-22-17;1-13-11-15(6-9-22-13)19-24-14(2)18-20(26-19)28(16-7-10-27(18)12-16)21(29)25-17-5-3-4-8-23-17;1-13-6-7-15(11-23-13)19-24-14(2)18-20(26-19)28(16-8-10-27(18)12-16)21(29)25-17-5-3-4-9-22-17/h1-5,8-10,15H,6-7,11H2,(H,29,31,34);3-6,8-9,11-12,15H,7,10,13H2,1-2H3,(H,22,25,30);3-6,8-9,11,16H,7,10,12H2,1-2H3,(H,23,25,29);3-7,9,11,16H,8,10,12H2,1-2H3,(H,22,25,29)/t2*15-;2*16-/m0000/s1
InChIKeyHGXJGRFGSFCBTI-WSCGBCTPSA-N
MW1677.84 g/mol
LogP14.53
Rot. Bonds9
About (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
(9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 158475785) has the molecular formula C86H80F4N28O4S and a molecular weight of 1677.84 g/mol. Its IUPAC name is (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
Molecular Properties
| Compound Name | (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide |
|---|---|
| PubChem CID | 158475785 |
| Molecular Formula | C86H80F4N28O4S |
| Molecular Weight | 1677.84 g/mol |
| Exact Mass | 1676.66 |
| IUPAC Name | (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide |
| SMILES | CN(C)c1cc(-c2ncc3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2nc(C)c3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)ccn1.Cc1ccc(-c2nc(C)c3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)cn1.O=C(Nc1nc2ccc(F)cc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2 |
| InChI | InChI=1S/C23H16F4N6OS.C21H22N8O.2C21H21N7O/c24-14-4-5-16-18(9-14)35-21(29-16)31-22(34)33-15-6-7-32(11-15)17-10-28-19(30-20(17)33)12-2-1-3-13(8-12)23(25,26)27;1-27(2)18-11-14(6-9-23-18)19-24-12-16-20(26-19)29(15-7-10-28(16)13-15)21(30)25-17-5-3-4-8-22-17;1-13-11-15(6-9-22-13)19-24-14(2)18-20(26-19)28(16-7-10-27(18)12-16)21(29)25-17-5-3-4-8-23-17;1-13-6-7-15(11-23-13)19-24-14(2)18-20(26-19)28(16-8-10-27(18)12-16)21(29)25-17-5-3-4-9-22-17/h1-5,8-10,15H,6-7,11H2,(H,29,31,34);3-6,8-9,11-12,15H,7,10,13H2,1-2H3,(H,22,25,30);3-6,8-9,11,16H,7,10,12H2,1-2H3,(H,23,25,29);3-7,9,11,16H,8,10,12H2,1-2H3,(H,22,25,29)/t2*15-;2*16-/m0000/s1 |
| InChIKey | HGXJGRFGSFCBTI-WSCGBCTPSA-N |
| XLogP | 14.53 |
| TPSA | 338.91 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1677.84 |
| LogP ≤ 5 | 14.53 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 158475785) is (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is CN(C)c1cc(-c2ncc3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2nc(C)c3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)ccn1.Cc1ccc(-c2nc(C)c3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)cn1.O=C(Nc1nc2ccc(F)cc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is HGXJGRFGSFCBTI-WSCGBCTPSA-N. The full InChI is InChI=1S/C23H16F4N6OS.C21H22N8O.2C21H21N7O/c24-14-4-5-16-18(9-14)35-21(29-16)31-22(34)33-15-6-7-32(11-15)17-10-28-19(30-20(17)33)12-2-1-3-13(8-12)23(25,26)27;1-27(2)18-11-14(6-9-23-18)19-24-12-16-20(26-19)29(15-7-10-28(16)13-15)21(30)25-17-5-3-4-8-22-17;1-13-11-15(6-9-22-13)19-24-14(2)18-20(26-19)28(16-7-10-27(18)12-16)21(29)25-17-5-3-4-8-23-17;1-13-6-7-15(11-23-13)19-24-14(2)18-20(26-19)28(16-8-10-27(18)12-16)21(29)25-17-5-3-4-9-22-17/h1-5,8-10,15H,6-7,11H2,(H,29,31,34);3-6,8-9,11-12,15H,7,10,13H2,1-2H3,(H,22,25,30);3-6,8-9,11,16H,7,10,12H2,1-2H3,(H,23,25,29);3-7,9,11,16H,8,10,12H2,1-2H3,(H,22,25,29)/t2*15-;2*16-/m0000/s1.
What are the key properties of (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 1677.84 g/mol, XLogP of 14.53, 9 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 158475785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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