(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide

C18H23FN4O4 — CID 46871615

IUPAC(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C18H23FN4O4/c1-2-3-5-13(11-22(27)12-24)18(26)23-9-4-6-15(23)17(25)21-16-8-7-14(19)10-20-16/h4,6-8,10,12-13,15,27H,2-3,5,9,11H2,1H3,(H,20,21,25)/t13-,15+/m1/s1
InChIKeyZNOIFQQEENBQJV-HIFRSBDPSA-N
MW378.40 g/mol
LogP1.58
Rot. Bonds9

About (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide

(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide (PubChem CID 46871615) has the molecular formula C18H23FN4O4 and a molecular weight of 378.40 g/mol. Its IUPAC name is (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide
PubChem CID46871615
Molecular FormulaC18H23FN4O4
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C18H23FN4O4/c1-2-3-5-13(11-22(27)12-24)18(26)23-9-4-6-15(23)17(25)21-16-8-7-14(19)10-20-16/h4,6-8,10,12-13,15,27H,2-3,5,9,11H2,1H3,(H,20,21,25)/t13-,15+/m1/s1
InChIKeyZNOIFQQEENBQJV-HIFRSBDPSA-N
XLogP1.58
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide?
The IUPAC name of (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide (CID 46871615) is (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide is CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(F)cn1.
What is the InChIKey of (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide?
The InChIKey is ZNOIFQQEENBQJV-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H23FN4O4/c1-2-3-5-13(11-22(27)12-24)18(26)23-9-4-6-15(23)17(25)21-16-8-7-14(19)10-20-16/h4,6-8,10,12-13,15,27H,2-3,5,9,11H2,1H3,(H,20,21,25)/t13-,15+/m1/s1.
What are the key properties of (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide?
(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 378.40 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 46871615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).