(9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
C28H29F3N6O4 — CID 121351746
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccc(OCC2COC(C)(C)O2)cn1
InChIInChI=1S/C28H29F3N6O4/c1-16-23-25(35-24(33-16)17-5-4-6-18(11-17)28(29,30)31)37(19-9-10-36(23)13-19)26(38)34-22-8-7-20(12-32-22)39-14-21-15-40-27(2,3)41-21/h4-8,11-12,19,21H,9-10,13-15H2,1-3H3,(H,32,34,38)/t19-,21?/m0/s1
InChIKeyLTEHCYKPJPTJPR-ZQRQZVKFSA-N
MW570.57 g/mol
LogP5.03
Rot. Bonds5
About (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
(9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121351746) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
Molecular Properties
| Compound Name | (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide |
|---|---|
| PubChem CID | 121351746 |
| Molecular Formula | C28H29F3N6O4 |
| Molecular Weight | 570.57 g/mol |
| Exact Mass | 570.22 |
| IUPAC Name | (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide |
| SMILES | Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccc(OCC2COC(C)(C)O2)cn1 |
| InChI | InChI=1S/C28H29F3N6O4/c1-16-23-25(35-24(33-16)17-5-4-6-18(11-17)28(29,30)31)37(19-9-10-36(23)13-19)26(38)34-22-8-7-20(12-32-22)39-14-21-15-40-27(2,3)41-21/h4-8,11-12,19,21H,9-10,13-15H2,1-3H3,(H,32,34,38)/t19-,21?/m0/s1 |
| InChIKey | LTEHCYKPJPTJPR-ZQRQZVKFSA-N |
| XLogP | 5.03 |
| TPSA | 101.94 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 41 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 570.57 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121351746) is (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccc(OCC2COC(C)(C)O2)cn1.
What is the InChIKey of (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is LTEHCYKPJPTJPR-ZQRQZVKFSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c1-16-23-25(35-24(33-16)17-5-4-6-18(11-17)28(29,30)31)37(19-9-10-36(23)13-19)26(38)34-22-8-7-20(12-32-22)39-14-21-15-40-27(2,3)41-21/h4-8,11-12,19,21H,9-10,13-15H2,1-3H3,(H,32,34,38)/t19-,21?/m0/s1.
What are the key properties of (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 570.57 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121351746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 121351746 — identifiers, structure, computed properties (public domain)
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