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

C29H25F2N5O3 — CID 159005571

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide (PubChem CID 159005571) has the molecular formula C29H25F2N5O3 and a molecular weight of 529.55 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3,3-difluoroazetidine-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-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide
• PubChem CID: 159005571
• Molecular Formula: C29H25F2N5O3
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.19
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide
• SMILES: Cc1cc(-c2ccc(C(=O)N3CC(F)(F)C3)cc2)ccc1-c1cnc(CNC(=O)/C=C/c2ccc(N)nc2)o1
• InChI: InChI=1S/C29H25F2N5O3/c1-18-12-22(20-4-6-21(7-5-20)28(38)36-16-29(30,31)17-36)8-9-23(18)24-14-35-27(39-24)15-34-26(37)11-3-19-2-10-25(32)33-13-19/h2-14H,15-17H2,1H3,(H2,32,33)(H,34,37)/b11-3+
• InChIKey: XAGNAWCDDKXGRS-QDEBKDIKSA-N
• XLogP: 4.71
• 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	529.55
LogP ≤ 5	4.71
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-(3,3-difluoroazetidine-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-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide (CID 159005571) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3,3-difluoroazetidine-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-(3,3-difluoroazetidine-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-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide is Cc1cc(-c2ccc(C(=O)N3CC(F)(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-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide?

The InChIKey is XAGNAWCDDKXGRS-QDEBKDIKSA-N. The full InChI is InChI=1S/C29H25F2N5O3/c1-18-12-22(20-4-6-21(7-5-20)28(38)36-16-29(30,31)17-36)8-9-23(18)24-14-35-27(39-24)15-34-26(37)11-3-19-2-10-25(32)33-13-19/h2-14H,15-17H2,1H3,(H2,32,33)(H,34,37)/b11-3+.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide has a molecular weight of 529.55 g/mol, XLogP of 4.71, 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-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 159005571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).