(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

C23H27BClN3O4 — CID 90190812

About (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 90190812) has the molecular formula C23H27BClN3O4 and a molecular weight of 455.75 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 90190812
• Molecular Formula: C23H27BClN3O4
• Molecular Weight: 455.75 g/mol
• Exact Mass: 455.18
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: CC1(C)OB(c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)OC1(C)C
• InChI: InChI=1S/C23H27BClN3O4/c1-22(2)23(3,4)32-24(31-22)16-9-15-10-17(30-21(15)18(25)11-16)13-28-20(29)8-6-14-5-7-19(26)27-12-14/h5-9,11-12,17H,10,13H2,1-4H3,(H2,26,27)(H,28,29)/b8-6+
• InChIKey: IZOVXIRORIEGLQ-SOFGYWHQSA-N
• XLogP: 2.75
• TPSA: 95.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.75
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 90190812) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is CC1(C)OB(c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)OC1(C)C.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is IZOVXIRORIEGLQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H27BClN3O4/c1-22(2)23(3,4)32-24(31-22)16-9-15-10-17(30-21(15)18(25)11-16)13-28-20(29)8-6-14-5-7-19(26)27-12-14/h5-9,11-12,17H,10,13H2,1-4H3,(H2,26,27)(H,28,29)/b8-6+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 455.75 g/mol, XLogP of 2.75, 5 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-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 90190812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).