N-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide

C24H16FN5O6 — CID 68959161

IUPACN-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide
SMILESCOCOc1cc(F)ccc1-c1cc(-c2cccc([N+](=O)[O-])c2)c(C#N)c(NC(=O)c2ccno2)n1
InChIInChI=1S/C24H16FN5O6/c1-34-13-35-22-10-15(25)5-6-17(22)20-11-18(14-3-2-4-16(9-14)30(32)33)19(12-26)23(28-20)29-24(31)21-7-8-27-36-21/h2-11H,13H2,1H3,(H,28,29,31)
InChIKeyBOLFAFNHFHEKJK-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.56
Rot. Bonds8

About N-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide

N-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide (PubChem CID 68959161) has the molecular formula C24H16FN5O6 and a molecular weight of 489.42 g/mol. Its IUPAC name is N-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide
PubChem CID68959161
Molecular FormulaC24H16FN5O6
Molecular Weight489.42 g/mol
Exact Mass489.11
IUPAC NameN-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide
SMILESCOCOc1cc(F)ccc1-c1cc(-c2cccc([N+](=O)[O-])c2)c(C#N)c(NC(=O)c2ccno2)n1
InChIInChI=1S/C24H16FN5O6/c1-34-13-35-22-10-15(25)5-6-17(22)20-11-18(14-3-2-4-16(9-14)30(32)33)19(12-26)23(28-20)29-24(31)21-7-8-27-36-21/h2-11H,13H2,1H3,(H,28,29,31)
InChIKeyBOLFAFNHFHEKJK-UHFFFAOYSA-N
XLogP4.56
TPSA153.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide (CID 68959161) is N-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide is COCOc1cc(F)ccc1-c1cc(-c2cccc([N+](=O)[O-])c2)c(C#N)c(NC(=O)c2ccno2)n1.
What is the InChIKey of N-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?
The InChIKey is BOLFAFNHFHEKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN5O6/c1-34-13-35-22-10-15(25)5-6-17(22)20-11-18(14-3-2-4-16(9-14)30(32)33)19(12-26)23(28-20)29-24(31)21-7-8-27-36-21/h2-11H,13H2,1H3,(H,28,29,31).
What are the key properties of N-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?
N-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide has a molecular weight of 489.42 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-(3-nitrophenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 68959161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).