(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidenepyrrolidine-2-carboxamide

C19H25FN4O4 — CID 50902239

IUPAC(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidenepyrrolidine-2-carboxamide
SMILESC=C1C[C@@H](C(=O)Nc2ccc(F)cn2)N(C(=O)[C@H](CCCC)CN(O)C=O)C1
InChIInChI=1S/C19H25FN4O4/c1-3-4-5-14(11-23(28)12-25)19(27)24-10-13(2)8-16(24)18(26)22-17-7-6-15(20)9-21-17/h6-7,9,12,14,16,28H,2-5,8,10-11H2,1H3,(H,21,22,26)/t14-,16+/m1/s1
InChIKeyHIJWEPZABLGCBA-ZBFHGGJFSA-N
MW392.43 g/mol
LogP1.97
Rot. Bonds9

About (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidenepyrrolidine-2-carboxamide

(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidenepyrrolidine-2-carboxamide (PubChem CID 50902239) has the molecular formula C19H25FN4O4 and a molecular weight of 392.43 g/mol. Its IUPAC name is (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidenepyrrolidine-2-carboxamide
PubChem CID50902239
Molecular FormulaC19H25FN4O4
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Name(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidenepyrrolidine-2-carboxamide
SMILESC=C1C[C@@H](C(=O)Nc2ccc(F)cn2)N(C(=O)[C@H](CCCC)CN(O)C=O)C1
InChIInChI=1S/C19H25FN4O4/c1-3-4-5-14(11-23(28)12-25)19(27)24-10-13(2)8-16(24)18(26)22-17-7-6-15(20)9-21-17/h6-7,9,12,14,16,28H,2-5,8,10-11H2,1H3,(H,21,22,26)/t14-,16+/m1/s1
InChIKeyHIJWEPZABLGCBA-ZBFHGGJFSA-N
XLogP1.97
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.97
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]-4-methylidenepyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidenepyrrolidine-2-carboxamide (CID 50902239) is (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidenepyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidenepyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidenepyrrolidine-2-carboxamide is C=C1C[C@@H](C(=O)Nc2ccc(F)cn2)N(C(=O)[C@H](CCCC)CN(O)C=O)C1.
What is the InChIKey of (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidenepyrrolidine-2-carboxamide?
The InChIKey is HIJWEPZABLGCBA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H25FN4O4/c1-3-4-5-14(11-23(28)12-25)19(27)24-10-13(2)8-16(24)18(26)22-17-7-6-15(20)9-21-17/h6-7,9,12,14,16,28H,2-5,8,10-11H2,1H3,(H,21,22,26)/t14-,16+/m1/s1.
What are the key properties of (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidenepyrrolidine-2-carboxamide?
(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidenepyrrolidine-2-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 1.97, 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]-4-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 50902239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).