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

C28H24FN5O5 — CID 69280527

IUPACN-[4-[3-(butanoylamino)phenyl]-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-pyridinyl]-1,2-oxazole-5-carboxamide
SMILESCCCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3OCOC)nc(NC(=O)c3ccno3)c2C#N)c1
InChIInChI=1S/C28H24FN5O5/c1-3-5-26(35)32-19-7-4-6-17(12-19)21-14-23(20-9-8-18(29)13-25(20)38-16-37-2)33-27(22(21)15-30)34-28(36)24-10-11-31-39-24/h4,6-14H,3,5,16H2,1-2H3,(H,32,35)(H,33,34,36)
InChIKeyIPWVGPZNUDOGBE-UHFFFAOYSA-N
MW529.53 g/mol
LogP5.39
Rot. Bonds10

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

N-[4-[3-(butanoylamino)phenyl]-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-pyridinyl]-1,2-oxazole-5-carboxamide (PubChem CID 69280527) has the molecular formula C28H24FN5O5 and a molecular weight of 529.53 g/mol. Its IUPAC name is N-[4-[3-(butanoylamino)phenyl]-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-pyridinyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(butanoylamino)phenyl]-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-pyridinyl]-1,2-oxazole-5-carboxamide
PubChem CID69280527
Molecular FormulaC28H24FN5O5
Molecular Weight529.53 g/mol
Exact Mass529.18
IUPAC NameN-[4-[3-(butanoylamino)phenyl]-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-pyridinyl]-1,2-oxazole-5-carboxamide
SMILESCCCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3OCOC)nc(NC(=O)c3ccno3)c2C#N)c1
InChIInChI=1S/C28H24FN5O5/c1-3-5-26(35)32-19-7-4-6-17(12-19)21-14-23(20-9-8-18(29)13-25(20)38-16-37-2)33-27(22(21)15-30)34-28(36)24-10-11-31-39-24/h4,6-14H,3,5,16H2,1-2H3,(H,32,35)(H,33,34,36)
InChIKeyIPWVGPZNUDOGBE-UHFFFAOYSA-N
XLogP5.39
TPSA139.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(butanoylamino)phenyl]-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-pyridinyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-[3-(butanoylamino)phenyl]-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-pyridinyl]-1,2-oxazole-5-carboxamide (CID 69280527) is N-[4-[3-(butanoylamino)phenyl]-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-pyridinyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[3-(butanoylamino)phenyl]-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-pyridinyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[3-(butanoylamino)phenyl]-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-pyridinyl]-1,2-oxazole-5-carboxamide is CCCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3OCOC)nc(NC(=O)c3ccno3)c2C#N)c1.
What is the InChIKey of N-[4-[3-(butanoylamino)phenyl]-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-pyridinyl]-1,2-oxazole-5-carboxamide?
The InChIKey is IPWVGPZNUDOGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O5/c1-3-5-26(35)32-19-7-4-6-17(12-19)21-14-23(20-9-8-18(29)13-25(20)38-16-37-2)33-27(22(21)15-30)34-28(36)24-10-11-31-39-24/h4,6-14H,3,5,16H2,1-2H3,(H,32,35)(H,33,34,36).
What are the key properties of N-[4-[3-(butanoylamino)phenyl]-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-pyridinyl]-1,2-oxazole-5-carboxamide?
N-[4-[3-(butanoylamino)phenyl]-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-pyridinyl]-1,2-oxazole-5-carboxamide has a molecular weight of 529.53 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(butanoylamino)phenyl]-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-pyridinyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 69280527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).