2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile

C29H28FN5O3 — CID 130219887

About 2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile

2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile (PubChem CID 130219887) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile
• PubChem CID: 130219887
• Molecular Formula: C29H28FN5O3
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.22
• IUPAC Name: 2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile
• SMILES: N#Cc1c(-c2ccccc2)ccnc1OCc1nc(-c2ccc(F)cc2)c(CNCCN2CCOCC2)o1
• InChI: InChI=1S/C29H28FN5O3/c30-23-8-6-22(7-9-23)28-26(19-32-12-13-35-14-16-36-17-15-35)38-27(34-28)20-37-29-25(18-31)24(10-11-33-29)21-4-2-1-3-5-21/h1-11,32H,12-17,19-20H2
• InChIKey: URTRIIFCVFHUQZ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile?

The IUPAC name of 2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile (CID 130219887) is 2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile?

The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)ccnc1OCc1nc(-c2ccc(F)cc2)c(CNCCN2CCOCC2)o1.

What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile?

The InChIKey is URTRIIFCVFHUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c30-23-8-6-22(7-9-23)28-26(19-32-12-13-35-14-16-36-17-15-35)38-27(34-28)20-37-29-25(18-31)24(10-11-33-29)21-4-2-1-3-5-21/h1-11,32H,12-17,19-20H2.

What are the key properties of 2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile?

2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile has a molecular weight of 513.57 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-fluorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 130219887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).