N-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide

C17H14FN5O3 — CID 157207765

IUPACN-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)NC2=NCCN2)c1-c1cc(F)cnc1OC
InChIInChI=1S/C17H14FN5O3/c1-19-11-3-4-12(24)14(15(25)23-17-20-5-6-21-17)13(11)10-7-9(18)8-22-16(10)26-2/h3-4,7-8,24H,5-6H2,2H3,(H2,20,21,23,25)
InChIKeyARNUDOMKXIIXJH-UHFFFAOYSA-N
MW355.33 g/mol
LogP1.84
Rot. Bonds3

About N-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide

N-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide (PubChem CID 157207765) has the molecular formula C17H14FN5O3 and a molecular weight of 355.33 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide
PubChem CID157207765
Molecular FormulaC17H14FN5O3
Molecular Weight355.33 g/mol
Exact Mass355.11
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)NC2=NCCN2)c1-c1cc(F)cnc1OC
InChIInChI=1S/C17H14FN5O3/c1-19-11-3-4-12(24)14(15(25)23-17-20-5-6-21-17)13(11)10-7-9(18)8-22-16(10)26-2/h3-4,7-8,24H,5-6H2,2H3,(H2,20,21,23,25)
InChIKeyARNUDOMKXIIXJH-UHFFFAOYSA-N
XLogP1.84
TPSA100.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide (CID 157207765) is N-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide is [C-]#[N+]c1ccc(O)c(C(=O)NC2=NCCN2)c1-c1cc(F)cnc1OC.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide?
The InChIKey is ARNUDOMKXIIXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3/c1-19-11-3-4-12(24)14(15(25)23-17-20-5-6-21-17)13(11)10-7-9(18)8-22-16(10)26-2/h3-4,7-8,24H,5-6H2,2H3,(H2,20,21,23,25).
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide?
N-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide has a molecular weight of 355.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxy-3-isocyanobenzamide is sourced from PubChem (CID 157207765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).