(7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide
C34H38F2N6O2 — CID 159512319
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide
SMILESCC(C)[C@]1(F)CCc2nc3c(F)cc(C(=O)N[C@H](CCN4CCC[C@H](O)C4)c4ccc(-c5ccnnc5)nc4)cc3cc2C1
InChIInChI=1S/C34H38F2N6O2/c1-21(2)34(36)10-7-30-26(17-34)15-24-14-25(16-28(35)32(24)40-30)33(44)41-31(9-13-42-12-3-4-27(43)20-42)22-5-6-29(37-18-22)23-8-11-38-39-19-23/h5-6,8,11,14-16,18-19,21,27,31,43H,3-4,7,9-10,12-13,17,20H2,1-2H3,(H,41,44)/t27-,31+,34-/m0/s1
InChIKeyMATIRPXIGZPCMP-YUMFVZIFSA-N
MW600.71 g/mol
LogP5.40
Rot. Bonds8
About (7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide
(7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide (PubChem CID 159512319) has the molecular formula C34H38F2N6O2 and a molecular weight of 600.71 g/mol. Its IUPAC name is (7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide.
Molecular Properties
| Compound Name | (7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide |
|---|---|
| PubChem CID | 159512319 |
| Molecular Formula | C34H38F2N6O2 |
| Molecular Weight | 600.71 g/mol |
| Exact Mass | 600.30 |
| IUPAC Name | (7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide |
| SMILES | CC(C)[C@]1(F)CCc2nc3c(F)cc(C(=O)N[C@H](CCN4CCC[C@H](O)C4)c4ccc(-c5ccnnc5)nc4)cc3cc2C1 |
| InChI | InChI=1S/C34H38F2N6O2/c1-21(2)34(36)10-7-30-26(17-34)15-24-14-25(16-28(35)32(24)40-30)33(44)41-31(9-13-42-12-3-4-27(43)20-42)22-5-6-29(37-18-22)23-8-11-38-39-19-23/h5-6,8,11,14-16,18-19,21,27,31,43H,3-4,7,9-10,12-13,17,20H2,1-2H3,(H,41,44)/t27-,31+,34-/m0/s1 |
| InChIKey | MATIRPXIGZPCMP-YUMFVZIFSA-N |
| XLogP | 5.40 |
| TPSA | 104.13 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 44 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 600.71 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of (7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
The IUPAC name of (7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide (CID 159512319) is (7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide.
What is the SMILES notation for (7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
The canonical SMILES for (7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide is CC(C)[C@]1(F)CCc2nc3c(F)cc(C(=O)N[C@H](CCN4CCC[C@H](O)C4)c4ccc(-c5ccnnc5)nc4)cc3cc2C1.
What is the InChIKey of (7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
The InChIKey is MATIRPXIGZPCMP-YUMFVZIFSA-N. The full InChI is InChI=1S/C34H38F2N6O2/c1-21(2)34(36)10-7-30-26(17-34)15-24-14-25(16-28(35)32(24)40-30)33(44)41-31(9-13-42-12-3-4-27(43)20-42)22-5-6-29(37-18-22)23-8-11-38-39-19-23/h5-6,8,11,14-16,18-19,21,27,31,43H,3-4,7,9-10,12-13,17,20H2,1-2H3,(H,41,44)/t27-,31+,34-/m0/s1.
What are the key properties of (7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
(7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide has a molecular weight of 600.71 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7-difluoro-N-[(1R)-3-[(3S)-3-hydroxypiperidin-1-yl]-1-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide is sourced from PubChem (CID 159512319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159512319 — identifiers, structure, computed properties (public domain)
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