4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile

C25H20FN5O2 — CID 72946450

IUPAC4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile
SMILESN#Cc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C25H20FN5O2/c26-19-3-1-17(2-4-19)24-22(16-27)33-30-25(24)18-9-10-28-23(15-18)29-20-5-7-21(8-6-20)31-11-13-32-14-12-31/h1-10,15H,11-14H2,(H,28,29)
InChIKeyQETNKKQHGNSASN-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.99
Rot. Bonds5

About 4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile

4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile (PubChem CID 72946450) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile
PubChem CID72946450
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC Name4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile
SMILESN#Cc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C25H20FN5O2/c26-19-3-1-17(2-4-19)24-22(16-27)33-30-25(24)18-9-10-28-23(15-18)29-20-5-7-21(8-6-20)31-11-13-32-14-12-31/h1-10,15H,11-14H2,(H,28,29)
InChIKeyQETNKKQHGNSASN-UHFFFAOYSA-N
XLogP4.99
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile (CID 72946450) is 4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile is N#Cc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile?
The InChIKey is QETNKKQHGNSASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2/c26-19-3-1-17(2-4-19)24-22(16-27)33-30-25(24)18-9-10-28-23(15-18)29-20-5-7-21(8-6-20)31-11-13-32-14-12-31/h1-10,15H,11-14H2,(H,28,29).
What are the key properties of 4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile?
4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile has a molecular weight of 441.47 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazole-5-carbonitrile is sourced from PubChem (CID 72946450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).