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

C34H29F2N5O3 — CID 86763916

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-2-yl-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763916) has the molecular formula C34H29F2N5O3 and a molecular weight of 593.63 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-2-yl-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-pyridin-2-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 86763916
• Molecular Formula: C34H29F2N5O3
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.22
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-2-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccccn4)c3o2)cn1
• InChI: InChI=1S/C34H29F2N5O3/c35-34(36)12-15-41(16-13-34)33(43)24-8-6-23(7-9-24)25-17-26-18-27(44-32(26)28(19-25)29-3-1-2-14-38-29)21-40-31(42)11-5-22-4-10-30(37)39-20-22/h1-11,14,17-20H,12-13,15-16,21H2,(H2,37,39)(H,40,42)/b11-5+
• InChIKey: AFVIJYJILJAARJ-VZUCSPMQSA-N
• XLogP: 6.34
• TPSA: 114.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	6.34
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-pyridin-2-yl-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-pyridin-2-yl-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763916) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccccn4)c3o2)cn1.

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

The InChIKey is AFVIJYJILJAARJ-VZUCSPMQSA-N. The full InChI is InChI=1S/C34H29F2N5O3/c35-34(36)12-15-41(16-13-34)33(43)24-8-6-23(7-9-24)25-17-26-18-27(44-32(26)28(19-25)29-3-1-2-14-38-29)21-40-31(42)11-5-22-4-10-30(37)39-20-22/h1-11,14,17-20H,12-13,15-16,21H2,(H2,37,39)(H,40,42)/b11-5+.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-2-yl-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 593.63 g/mol, XLogP of 6.34, 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-pyridin-2-yl-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).