N-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide

C14H14F3N5O3 — CID 174146632

IUPACN-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESN/C(=N\C(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C14H14F3N5O3/c15-14(16,17)7-1-3-9(19-5-7)12(23)20-11(18)10-4-2-8-6-21(10)13(24)22(8)25/h1,3,5,8,10,25H,2,4,6H2,(H2,18,20,23)/t8-,10+/m1/s1
InChIKeyCNRUETQRBKOAGD-SCZZXKLOSA-N
MW357.29 g/mol
LogP1.26
Rot. Bonds2

About N-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 174146632) has the molecular formula C14H14F3N5O3 and a molecular weight of 357.29 g/mol. Its IUPAC name is N-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID174146632
Molecular FormulaC14H14F3N5O3
Molecular Weight357.29 g/mol
Exact Mass357.10
IUPAC NameN-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESN/C(=N\C(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C14H14F3N5O3/c15-14(16,17)7-1-3-9(19-5-7)12(23)20-11(18)10-4-2-8-6-21(10)13(24)22(8)25/h1,3,5,8,10,25H,2,4,6H2,(H2,18,20,23)/t8-,10+/m1/s1
InChIKeyCNRUETQRBKOAGD-SCZZXKLOSA-N
XLogP1.26
TPSA112.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 166061090
(4-amino-3-methylpiperidin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115737426
[(2S,5R)-2-[N'-(1,2-oxazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172765045
N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide
CID 2746439
N'-amino-5-(trifluoromethyl)pyridine-2-carboximidamide
CID 2746581
N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide
CID 135949149
[3-(aminomethyl)piperidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115736878
(2R,4R)-4-hydroxy-1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 104982835
N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 95136963
[3-(aminomethyl)piperidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;dihydrochloride
CID 119464987
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115737597
N-(azetidin-3-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 115737184

Frequently Asked Questions

What is the IUPAC name of N-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 174146632) is N-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide is N/C(=N\C(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of N-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is CNRUETQRBKOAGD-SCZZXKLOSA-N. The full InChI is InChI=1S/C14H14F3N5O3/c15-14(16,17)7-1-3-9(19-5-7)12(23)20-11(18)10-4-2-8-6-21(10)13(24)22(8)25/h1,3,5,8,10,25H,2,4,6H2,(H2,18,20,23)/t8-,10+/m1/s1.
What are the key properties of N-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 357.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 174146632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).