(7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide
C37H44F3N5O3 — CID 155320038
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide
SMILESCN1CC(NC(=O)c2cccc([C@@H](CCNC(=O)c3ccc4nc5c(cc4c3)C[C@@H](C3(C(F)(F)F)CC3)CC5)N3CCC[C@H]3CO)c2)C1
InChIInChI=1S/C37H44F3N5O3/c1-44-20-29(21-44)42-35(48)24-5-2-4-23(16-24)33(45-15-3-6-30(45)22-46)11-14-41-34(47)25-7-9-31-26(17-25)18-27-19-28(8-10-32(27)43-31)36(12-13-36)37(38,39)40/h2,4-5,7,9,16-18,28-30,33,46H,3,6,8,10-15,19-22H2,1H3,(H,41,47)(H,42,48)/t28-,30-,33+/m0/s1
InChIKeyWIJNFSBRMPFOCE-QGGQTPNESA-N
MW663.79 g/mol
LogP5.04
Rot. Bonds10
About (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide
(7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide (PubChem CID 155320038) has the molecular formula C37H44F3N5O3 and a molecular weight of 663.79 g/mol. Its IUPAC name is (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide.
Molecular Properties
| Compound Name | (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide |
|---|---|
| PubChem CID | 155320038 |
| Molecular Formula | C37H44F3N5O3 |
| Molecular Weight | 663.79 g/mol |
| Exact Mass | 663.34 |
| IUPAC Name | (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide |
| SMILES | CN1CC(NC(=O)c2cccc([C@@H](CCNC(=O)c3ccc4nc5c(cc4c3)C[C@@H](C3(C(F)(F)F)CC3)CC5)N3CCC[C@H]3CO)c2)C1 |
| InChI | InChI=1S/C37H44F3N5O3/c1-44-20-29(21-44)42-35(48)24-5-2-4-23(16-24)33(45-15-3-6-30(45)22-46)11-14-41-34(47)25-7-9-31-26(17-25)18-27-19-28(8-10-32(27)43-31)36(12-13-36)37(38,39)40/h2,4-5,7,9,16-18,28-30,33,46H,3,6,8,10-15,19-22H2,1H3,(H,41,47)(H,42,48)/t28-,30-,33+/m0/s1 |
| InChIKey | WIJNFSBRMPFOCE-QGGQTPNESA-N |
| XLogP | 5.04 |
| TPSA | 97.80 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 663.79 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide?
The IUPAC name of (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide (CID 155320038) is (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide.
What is the SMILES notation for (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide?
The canonical SMILES for (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide is CN1CC(NC(=O)c2cccc([C@@H](CCNC(=O)c3ccc4nc5c(cc4c3)C[C@@H](C3(C(F)(F)F)CC3)CC5)N3CCC[C@H]3CO)c2)C1.
What is the InChIKey of (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide?
The InChIKey is WIJNFSBRMPFOCE-QGGQTPNESA-N. The full InChI is InChI=1S/C37H44F3N5O3/c1-44-20-29(21-44)42-35(48)24-5-2-4-23(16-24)33(45-15-3-6-30(45)22-46)11-14-41-34(47)25-7-9-31-26(17-25)18-27-19-28(8-10-32(27)43-31)36(12-13-36)37(38,39)40/h2,4-5,7,9,16-18,28-30,33,46H,3,6,8,10-15,19-22H2,1H3,(H,41,47)(H,42,48)/t28-,30-,33+/m0/s1.
What are the key properties of (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide?
(7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide has a molecular weight of 663.79 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide is sourced from PubChem (CID 155320038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155320038 — identifiers, structure, computed properties (public domain)
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