(6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide

C20H27FN4O4 — CID 127053142

IUPAC(6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ncccc1F
InChIInChI=1S/C20H27FN4O4/c1-2-3-5-14(11-24(29)13-26)19(28)25-12-20(7-8-20)10-16(25)18(27)23-17-15(21)6-4-9-22-17/h4,6,9,13-14,16,29H,2-3,5,7-8,10-12H2,1H3,(H,22,23,27)/t14-,16+/m1/s1
InChIKeyWJKJZUIXIFPDTK-ZBFHGGJFSA-N
MW406.46 g/mol
LogP2.19
Rot. Bonds9

About (6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 127053142) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is (6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID127053142
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Name(6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ncccc1F
InChIInChI=1S/C20H27FN4O4/c1-2-3-5-14(11-24(29)13-26)19(28)25-12-20(7-8-20)10-16(25)18(27)23-17-15(21)6-4-9-22-17/h4,6,9,13-14,16,29H,2-3,5,7-8,10-12H2,1H3,(H,22,23,27)/t14-,16+/m1/s1
InChIKeyWJKJZUIXIFPDTK-ZBFHGGJFSA-N
XLogP2.19
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.19
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 127053142) is (6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide is CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ncccc1F.
What is the InChIKey of (6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is WJKJZUIXIFPDTK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-2-3-5-14(11-24(29)13-26)19(28)25-12-20(7-8-20)10-16(25)18(27)23-17-15(21)6-4-9-22-17/h4,6,9,13-14,16,29H,2-3,5,7-8,10-12H2,1H3,(H,22,23,27)/t14-,16+/m1/s1.
What are the key properties of (6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?
(6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(3-fluoro-2-pyridinyl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 127053142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).