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

C34H27F4N5O3 — CID 135369949

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 135369949) has the molecular formula C34H27F4N5O3 and a molecular weight of 629.61 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-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)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 135369949
• Molecular Formula: C34H27F4N5O3
• Molecular Weight: 629.61 g/mol
• Exact Mass: 629.21
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4nccc(C(=O)N5CCC(F)(F)CC5)c4F)cc(-c4ccc(F)cc4)c3o2)cn1
• InChI: InChI=1S/C34H27F4N5O3/c35-24-5-3-21(4-6-24)27-17-22(31-30(36)26(9-12-40-31)33(45)43-13-10-34(37,38)11-14-43)15-23-16-25(46-32(23)27)19-42-29(44)8-2-20-1-7-28(39)41-18-20/h1-9,12,15-18H,10-11,13-14,19H2,(H2,39,41)(H,42,44)/b8-2+
• InChIKey: WHPNVTMKUZQZDU-KRXBUXKQSA-N
• XLogP: 6.62
• TPSA: 114.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.61
LogP ≤ 5	6.62
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)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-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)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 135369949) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-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)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-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)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4nccc(C(=O)N5CCC(F)(F)CC5)c4F)cc(-c4ccc(F)cc4)c3o2)cn1.

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

The InChIKey is WHPNVTMKUZQZDU-KRXBUXKQSA-N. The full InChI is InChI=1S/C34H27F4N5O3/c35-24-5-3-21(4-6-24)27-17-22(31-30(36)26(9-12-40-31)33(45)43-13-10-34(37,38)11-14-43)15-23-16-25(46-32(23)27)19-42-29(44)8-2-20-1-7-28(39)41-18-20/h1-9,12,15-18H,10-11,13-14,19H2,(H2,39,41)(H,42,44)/b8-2+.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 629.61 g/mol, XLogP of 6.62, 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)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 135369949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).