About (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
(2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 70306249) has the molecular formula C25H27FN6O5
and a molecular weight of 510.53 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
Molecular Properties
| Compound Name | (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile |
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| PubChem CID | 70306249 |
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| Molecular Formula | C25H27FN6O5 |
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| Molecular Weight | 510.53 g/mol |
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| Exact Mass | 510.20 |
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| IUPAC Name | (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile |
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| SMILES | N#C[C@@H]1CCCN1C(=O)CN[C@@H](Cc1ccc(Oc2ncccc2[N+](=O)[O-])cc1)C(=O)N1CC[C@H](F)C1 |
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| InChI | InChI=1S/C25H27FN6O5/c26-18-9-12-30(16-18)25(34)21(29-15-23(33)31-11-2-3-19(31)14-27)13-17-5-7-20(8-6-17)37-24-22(32(35)36)4-1-10-28-24/h1,4-8,10,18-19,21,29H,2-3,9,11-13,15-16H2/t18-,19-,21-/m0/s1 |
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| InChIKey | ITOSGNIBJYKZEE-ZJOUEHCJSA-N |
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| XLogP | 2.37 |
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| TPSA | 141.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.53 |
| LogP ≤ 5 | 2.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 70306249) is (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CN[C@@H](Cc1ccc(Oc2ncccc2[N+](=O)[O-])cc1)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is ITOSGNIBJYKZEE-ZJOUEHCJSA-N. The full InChI is InChI=1S/C25H27FN6O5/c26-18-9-12-30(16-18)25(34)21(29-15-23(33)31-11-2-3-19(31)14-27)13-17-5-7-20(8-6-17)37-24-22(32(35)36)4-1-10-28-24/h1,4-8,10,18-19,21,29H,2-3,9,11-13,15-16H2/t18-,19-,21-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 510.53 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70306249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).