2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile

C27H20ClN3O2 — CID 58096143

IUPAC2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(C(=O)CCc2ccc(Cl)nc2)cc(-c2nc(C3CC3)co2)c1
InChIInChI=1S/C27H20ClN3O2/c28-26-10-6-17(15-30-26)5-9-25(32)21-11-20(23-4-2-1-3-19(23)14-29)12-22(13-21)27-31-24(16-33-27)18-7-8-18/h1-4,6,10-13,15-16,18H,5,7-9H2
InChIKeyWYANLPZZRVYAFD-UHFFFAOYSA-N
MW453.93 g/mol
LogP6.62
Rot. Bonds7

About 2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile

2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile (PubChem CID 58096143) has the molecular formula C27H20ClN3O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile
PubChem CID58096143
Molecular FormulaC27H20ClN3O2
Molecular Weight453.93 g/mol
Exact Mass453.12
IUPAC Name2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(C(=O)CCc2ccc(Cl)nc2)cc(-c2nc(C3CC3)co2)c1
InChIInChI=1S/C27H20ClN3O2/c28-26-10-6-17(15-30-26)5-9-25(32)21-11-20(23-4-2-1-3-19(23)14-29)12-22(13-21)27-31-24(16-33-27)18-7-8-18/h1-4,6,10-13,15-16,18H,5,7-9H2
InChIKeyWYANLPZZRVYAFD-UHFFFAOYSA-N
XLogP6.62
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile?
The IUPAC name of 2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile (CID 58096143) is 2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile is N#Cc1ccccc1-c1cc(C(=O)CCc2ccc(Cl)nc2)cc(-c2nc(C3CC3)co2)c1.
What is the InChIKey of 2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile?
The InChIKey is WYANLPZZRVYAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O2/c28-26-10-6-17(15-30-26)5-9-25(32)21-11-20(23-4-2-1-3-19(23)14-29)12-22(13-21)27-31-24(16-33-27)18-7-8-18/h1-4,6,10-13,15-16,18H,5,7-9H2.
What are the key properties of 2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile?
2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile has a molecular weight of 453.93 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(6-chloro-3-pyridinyl)propanoyl]-5-(4-cyclopropyl-1,3-oxazol-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 58096143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).