2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid

C31H36BCl2IN4O4 — CID 162229338

About 2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid

2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid (PubChem CID 162229338) has the molecular formula C31H36BCl2IN4O4 and a molecular weight of 737.28 g/mol. Its IUPAC name is 2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: 2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
• PubChem CID: 162229338
• Molecular Formula: C31H36BCl2IN4O4
• Molecular Weight: 737.28 g/mol
• Exact Mass: 736.13
• IUPAC Name: 2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
• SMILES: C[C@H](N)c1cccc(-c2ccc(Cl)nc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(B(O)O)c1.Clc1ccc(I)cn1
• InChI: InChI=1S/C13H20BNO4.C13H13ClN2.C5H3ClIN/c1-9(15-12(16)19-13(2,3)4)10-6-5-7-11(8-10)14(17)18;1-9(15)10-3-2-4-11(7-10)12-5-6-13(14)16-8-12;6-5-2-1-4(7)3-8-5/h5-9,17-18H,1-4H3,(H,15,16);2-9H,15H2,1H3;1-3H/t2*9-;/m00./s1
• InChIKey: ZVEXZJDKTCUOHL-NAWJVIAPSA-N
• XLogP: 6.71
• TPSA: 130.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.28
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid?

The IUPAC name of 2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid (CID 162229338) is 2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid.

What is the SMILES notation for 2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid?

The canonical SMILES for 2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid is C[C@H](N)c1cccc(-c2ccc(Cl)nc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(B(O)O)c1.Clc1ccc(I)cn1.

What is the InChIKey of 2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid?

The InChIKey is ZVEXZJDKTCUOHL-NAWJVIAPSA-N. The full InChI is InChI=1S/C13H20BNO4.C13H13ClN2.C5H3ClIN/c1-9(15-12(16)19-13(2,3)4)10-6-5-7-11(8-10)14(17)18;1-9(15)10-3-2-4-11(7-10)12-5-6-13(14)16-8-12;6-5-2-1-4(7)3-8-5/h5-9,17-18H,1-4H3,(H,15,16);2-9H,15H2,1H3;1-3H/t2*9-;/m00./s1.

What are the key properties of 2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid?

2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid has a molecular weight of 737.28 g/mol, XLogP of 6.71, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid is sourced from PubChem (CID 162229338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).