(9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
C25H30F3N7O5 — CID 121351710
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
SMILESCC(NC(=O)c1ncc2c(n1)N(C(=O)Nc1ccc(OCC3COC(C)(C)O3)cn1)[C@H]1CCCN2C1)C(F)(F)F
InChIInChI=1S/C25H30F3N7O5/c1-14(25(26,27)28)31-22(36)20-30-10-18-21(33-20)35(15-5-4-8-34(18)11-15)23(37)32-19-7-6-16(9-29-19)38-12-17-13-39-24(2,3)40-17/h6-7,9-10,14-15,17H,4-5,8,11-13H2,1-3H3,(H,31,36)(H,29,32,37)/t14?,15-,17?/m0/s1
InChIKeyGYKWHGAGYRWFGL-CKDBGZEDSA-N
MW565.55 g/mol
LogP3.10
Rot. Bonds6
About (9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
(9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (PubChem CID 121351710) has the molecular formula C25H30F3N7O5 and a molecular weight of 565.55 g/mol. Its IUPAC name is (9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide.
Molecular Properties
| Compound Name | (9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide |
|---|---|
| PubChem CID | 121351710 |
| Molecular Formula | C25H30F3N7O5 |
| Molecular Weight | 565.55 g/mol |
| Exact Mass | 565.23 |
| IUPAC Name | (9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide |
| SMILES | CC(NC(=O)c1ncc2c(n1)N(C(=O)Nc1ccc(OCC3COC(C)(C)O3)cn1)[C@H]1CCCN2C1)C(F)(F)F |
| InChI | InChI=1S/C25H30F3N7O5/c1-14(25(26,27)28)31-22(36)20-30-10-18-21(33-20)35(15-5-4-8-34(18)11-15)23(37)32-19-7-6-16(9-29-19)38-12-17-13-39-24(2,3)40-17/h6-7,9-10,14-15,17H,4-5,8,11-13H2,1-3H3,(H,31,36)(H,29,32,37)/t14?,15-,17?/m0/s1 |
| InChIKey | GYKWHGAGYRWFGL-CKDBGZEDSA-N |
| XLogP | 3.10 |
| TPSA | 131.04 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 40 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 565.55 |
| LogP ≤ 5 | 3.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of (9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (CID 121351710) is (9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is CC(NC(=O)c1ncc2c(n1)N(C(=O)Nc1ccc(OCC3COC(C)(C)O3)cn1)[C@H]1CCCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The InChIKey is GYKWHGAGYRWFGL-CKDBGZEDSA-N. The full InChI is InChI=1S/C25H30F3N7O5/c1-14(25(26,27)28)31-22(36)20-30-10-18-21(33-20)35(15-5-4-8-34(18)11-15)23(37)32-19-7-6-16(9-29-19)38-12-17-13-39-24(2,3)40-17/h6-7,9-10,14-15,17H,4-5,8,11-13H2,1-3H3,(H,31,36)(H,29,32,37)/t14?,15-,17?/m0/s1.
What are the key properties of (9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
(9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide has a molecular weight of 565.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is sourced from PubChem (CID 121351710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 121351710 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.