(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
C70H68F9N17O8 — CID 158216310
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cc(OC[C@H](O)CO)ccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H]3C(F)(F)F)ccc2N2CC[C@H]1C2.O=C(Nc1ccnc(O[C@@H]2CCOC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C25H23F3N6O3.C25H24F3N5O4.C20H21F3N6O/c26-25(27,28)16-3-1-2-15(12-16)19-4-5-20-22(30-19)34(17-7-10-33(20)13-17)24(35)32-21-6-9-29-23(31-21)37-18-8-11-36-14-18;26-25(27,28)16-3-1-2-15(10-16)20-4-5-21-23(30-20)33(17-7-9-32(21)12-17)24(36)31-22-11-19(6-8-29-22)37-14-18(35)13-34;21-20(22,23)15-4-3-10-28(15)17-7-6-14-18(26-17)29(13-8-11-27(14)12-13)19(30)25-16-5-1-2-9-24-16/h1-6,9,12,17-18H,7-8,10-11,13-14H2,(H,29,31,32,35);1-6,8,10-11,17-18,34-35H,7,9,12-14H2,(H,29,31,36);1-2,5-7,9,13,15H,3-4,8,10-12H2,(H,24,25,30)/t2*17-,18+;13-,15-/m000/s1
InChIKeyGCRQZICZHQTDBD-RGUNPTGSSA-N
MW1446.41 g/mol
LogP11.52
Rot. Bonds12
About (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158216310) has the molecular formula C70H68F9N17O8 and a molecular weight of 1446.41 g/mol. Its IUPAC name is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
Molecular Properties
| Compound Name | (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide |
|---|---|
| PubChem CID | 158216310 |
| Molecular Formula | C70H68F9N17O8 |
| Molecular Weight | 1446.41 g/mol |
| Exact Mass | 1445.53 |
| IUPAC Name | (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide |
| SMILES | O=C(Nc1cc(OC[C@H](O)CO)ccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H]3C(F)(F)F)ccc2N2CC[C@H]1C2.O=C(Nc1ccnc(O[C@@H]2CCOC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2 |
| InChI | InChI=1S/C25H23F3N6O3.C25H24F3N5O4.C20H21F3N6O/c26-25(27,28)16-3-1-2-15(12-16)19-4-5-20-22(30-19)34(17-7-10-33(20)13-17)24(35)32-21-6-9-29-23(31-21)37-18-8-11-36-14-18;26-25(27,28)16-3-1-2-15(10-16)20-4-5-21-23(30-20)33(17-7-9-32(21)12-17)24(36)31-22-11-19(6-8-29-22)37-14-18(35)13-34;21-20(22,23)15-4-3-10-28(15)17-7-6-14-18(26-17)29(13-8-11-27(14)12-13)19(30)25-16-5-1-2-9-24-16/h1-6,9,12,17-18H,7-8,10-11,13-14H2,(H,29,31,32,35);1-6,8,10-11,17-18,34-35H,7,9,12-14H2,(H,29,31,36);1-2,5-7,9,13,15H,3-4,8,10-12H2,(H,24,25,30)/t2*17-,18+;13-,15-/m000/s1 |
| InChIKey | GCRQZICZHQTDBD-RGUNPTGSSA-N |
| XLogP | 11.52 |
| TPSA | 268.36 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 104 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1446.41 |
| LogP ≤ 5 | 11.52 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158216310) is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cc(OC[C@H](O)CO)ccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H]3C(F)(F)F)ccc2N2CC[C@H]1C2.O=C(Nc1ccnc(O[C@@H]2CCOC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is GCRQZICZHQTDBD-RGUNPTGSSA-N. The full InChI is InChI=1S/C25H23F3N6O3.C25H24F3N5O4.C20H21F3N6O/c26-25(27,28)16-3-1-2-15(12-16)19-4-5-20-22(30-19)34(17-7-10-33(20)13-17)24(35)32-21-6-9-29-23(31-21)37-18-8-11-36-14-18;26-25(27,28)16-3-1-2-15(10-16)20-4-5-21-23(30-20)33(17-7-9-32(21)12-17)24(36)31-22-11-19(6-8-29-22)37-14-18(35)13-34;21-20(22,23)15-4-3-10-28(15)17-7-6-14-18(26-17)29(13-8-11-27(14)12-13)19(30)25-16-5-1-2-9-24-16/h1-6,9,12,17-18H,7-8,10-11,13-14H2,(H,29,31,32,35);1-6,8,10-11,17-18,34-35H,7,9,12-14H2,(H,29,31,36);1-2,5-7,9,13,15H,3-4,8,10-12H2,(H,24,25,30)/t2*17-,18+;13-,15-/m000/s1.
What are the key properties of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1446.41 g/mol, XLogP of 11.52, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158216310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158216310 — identifiers, structure, computed properties (public domain)
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