(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide

C30H28FN5O3 — CID 157386990

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide (PubChem CID 157386990) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide
• PubChem CID: 157386990
• Molecular Formula: C30H28FN5O3
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.22
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide
• SMILES: Cc1cc(-c2ccc(C(=O)N3CC(C)(F)C3)cc2)ccc1-c1cnc(CNC(=O)/C=C/c2ccc(N)nc2)o1
• InChI: InChI=1S/C30H28FN5O3/c1-19-13-23(21-5-7-22(8-6-21)29(38)36-17-30(2,31)18-36)9-10-24(19)25-15-35-28(39-25)16-34-27(37)12-4-20-3-11-26(32)33-14-20/h3-15H,16-18H2,1-2H3,(H2,32,33)(H,34,37)/b12-4+
• InChIKey: MWJYZZZOTZSTAM-UUILKARUSA-N
• XLogP: 4.81
• TPSA: 114.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide (CID 157386990) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide is Cc1cc(-c2ccc(C(=O)N3CC(C)(F)C3)cc2)ccc1-c1cnc(CNC(=O)/C=C/c2ccc(N)nc2)o1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide?

The InChIKey is MWJYZZZOTZSTAM-UUILKARUSA-N. The full InChI is InChI=1S/C30H28FN5O3/c1-19-13-23(21-5-7-22(8-6-21)29(38)36-17-30(2,31)18-36)9-10-24(19)25-15-35-28(39-25)16-34-27(37)12-4-20-3-11-26(32)33-14-20/h3-15H,16-18H2,1-2H3,(H2,32,33)(H,34,37)/b12-4+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide has a molecular weight of 525.58 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 157386990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).