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

C29H24F5N5O3 — CID 86763574

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763574) has the molecular formula C29H24F5N5O3 and a molecular weight of 585.53 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 86763574
• Molecular Formula: C29H24F5N5O3
• Molecular Weight: 585.53 g/mol
• Exact Mass: 585.18
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)c(C(F)(F)F)cc3o2)cn1
• InChI: InChI=1S/C29H24F5N5O3/c30-28(31)7-9-39(10-8-28)27(41)18-3-4-23(36-15-18)21-12-19-11-20(42-24(19)13-22(21)29(32,33)34)16-38-26(40)6-2-17-1-5-25(35)37-14-17/h1-6,11-15H,7-10,16H2,(H2,35,37)(H,38,40)/b6-2+
• InChIKey: GNPUACVZWBURGP-QHHAFSJGSA-N
• XLogP: 5.69
• TPSA: 114.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	5.69
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-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763574) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)c(C(F)(F)F)cc3o2)cn1.

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

The InChIKey is GNPUACVZWBURGP-QHHAFSJGSA-N. The full InChI is InChI=1S/C29H24F5N5O3/c30-28(31)7-9-39(10-8-28)27(41)18-3-4-23(36-15-18)21-12-19-11-20(42-24(19)13-22(21)29(32,33)34)16-38-26(40)6-2-17-1-5-25(35)37-14-17/h1-6,11-15H,7-10,16H2,(H2,35,37)(H,38,40)/b6-2+.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 585.53 g/mol, XLogP of 5.69, 6 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-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).