(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C34H28F3N5O3 — CID 86765003

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86765003) has the molecular formula C34H28F3N5O3 and a molecular weight of 611.62 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 86765003
• Molecular Formula: C34H28F3N5O3
• Molecular Weight: 611.62 g/mol
• Exact Mass: 611.21
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccncc4F)c3o2)cn1
• InChI: InChI=1S/C34H28F3N5O3/c35-29-20-39-12-9-27(29)28-17-24(22-3-5-23(6-4-22)33(44)42-13-10-34(36,37)11-14-42)15-25-16-26(45-32(25)28)19-41-31(43)8-2-21-1-7-30(38)40-18-21/h1-9,12,15-18,20H,10-11,13-14,19H2,(H2,38,40)(H,41,43)/b8-2+
• InChIKey: YYWIGFCYNACAEP-KRXBUXKQSA-N
• XLogP: 6.48
• TPSA: 114.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.62
LogP ≤ 5	6.48
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-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86765003) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccncc4F)c3o2)cn1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is YYWIGFCYNACAEP-KRXBUXKQSA-N. The full InChI is InChI=1S/C34H28F3N5O3/c35-29-20-39-12-9-27(29)28-17-24(22-3-5-23(6-4-22)33(44)42-13-10-34(36,37)11-14-42)15-25-16-26(45-32(25)28)19-41-31(43)8-2-21-1-7-30(38)40-18-21/h1-9,12,15-18,20H,10-11,13-14,19H2,(H2,38,40)(H,41,43)/b8-2+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 611.62 g/mol, XLogP of 6.48, 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-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoro-4-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86765003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).