4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
C72H69F3N12O9 — CID 158142348
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESNc1ncc(C2CNC(=O)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1.Nc1ncc([C@@H]2CNC(=O)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1.Nc1ncc([C@H]2CNC(=O)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1
InChIInChI=1S/3C24H23FN4O3/c3*25-20-9-15(19-8-16(12-28-23(19)26)17-10-22(31)27-11-17)6-7-18(20)24(32)29-21(13-30)14-4-2-1-3-5-14/h3*1-9,12,17,21,30H,10-11,13H2,(H2,26,28)(H,27,31)(H,29,32)/t17?,21-;17-,21+;17-,21-/m101/s1
InChIKeyFUCFCRKPSHINSD-LJDRFVMRSA-N
MW1303.41 g/mol
LogP7.61
Rot. Bonds18
About 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 158142348) has the molecular formula C72H69F3N12O9 and a molecular weight of 1303.41 g/mol. Its IUPAC name is 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
Molecular Properties
| Compound Name | 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide |
|---|---|
| PubChem CID | 158142348 |
| Molecular Formula | C72H69F3N12O9 |
| Molecular Weight | 1303.41 g/mol |
| Exact Mass | 1302.53 |
| IUPAC Name | 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide |
| SMILES | Nc1ncc(C2CNC(=O)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1.Nc1ncc([C@@H]2CNC(=O)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1.Nc1ncc([C@H]2CNC(=O)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1 |
| InChI | InChI=1S/3C24H23FN4O3/c3*25-20-9-15(19-8-16(12-28-23(19)26)17-10-22(31)27-11-17)6-7-18(20)24(32)29-21(13-30)14-4-2-1-3-5-14/h3*1-9,12,17,21,30H,10-11,13H2,(H2,26,28)(H,27,31)(H,29,32)/t17?,21-;17-,21+;17-,21-/m101/s1 |
| InChIKey | FUCFCRKPSHINSD-LJDRFVMRSA-N |
| XLogP | 7.61 |
| TPSA | 352.02 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 96 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1303.41 |
| LogP ≤ 5 | 7.61 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 158142348) is 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is Nc1ncc(C2CNC(=O)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1.Nc1ncc([C@@H]2CNC(=O)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1.Nc1ncc([C@H]2CNC(=O)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1.
What is the InChIKey of 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is FUCFCRKPSHINSD-LJDRFVMRSA-N. The full InChI is InChI=1S/3C24H23FN4O3/c3*25-20-9-15(19-8-16(12-28-23(19)26)17-10-22(31)27-11-17)6-7-18(20)24(32)29-21(13-30)14-4-2-1-3-5-14/h3*1-9,12,17,21,30H,10-11,13H2,(H2,26,28)(H,27,31)(H,29,32)/t17?,21-;17-,21+;17-,21-/m101/s1.
What are the key properties of 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 1303.41 g/mol, XLogP of 7.61, 18 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 158142348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158142348 — identifiers, structure, computed properties (public domain)
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