(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one

C29H25ClFN3O3 — CID 160957130

About (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one

(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 160957130) has the molecular formula C29H25ClFN3O3 and a molecular weight of 517.99 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one
• PubChem CID: 160957130
• Molecular Formula: C29H25ClFN3O3
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.16
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one
• SMILES: CC1(F)CN(C(=O)c2ccc(-c3cc(Cl)c4oc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1
• InChI: InChI=1S/C29H25ClFN3O3/c1-29(31)16-34(17-29)28(36)20-6-4-19(5-7-20)21-12-22-13-24(37-27(22)25(30)14-21)10-9-23(35)8-2-18-3-11-26(32)33-15-18/h2-8,11-15H,9-10,16-17H2,1H3,(H2,32,33)/b8-2+
• InChIKey: VUCSZSUCNMEBIT-KRXBUXKQSA-N
• XLogP: 6.13
• TPSA: 89.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?

The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one (CID 160957130) is (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one.

What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?

The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one is CC1(F)CN(C(=O)c2ccc(-c3cc(Cl)c4oc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1.

What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?

The InChIKey is VUCSZSUCNMEBIT-KRXBUXKQSA-N. The full InChI is InChI=1S/C29H25ClFN3O3/c1-29(31)16-34(17-29)28(36)20-6-4-19(5-7-20)21-12-22-13-24(37-27(22)25(30)14-21)10-9-23(35)8-2-18-3-11-26(32)33-15-18/h2-8,11-15H,9-10,16-17H2,1H3,(H2,32,33)/b8-2+.

What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?

(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 517.99 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 160957130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).