2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol

C34H32BClF3N9O7 — CID 159160030

About 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol

2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol (PubChem CID 159160030) has the molecular formula C34H32BClF3N9O7 and a molecular weight of 781.95 g/mol. Its IUPAC name is 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol.

Molecular Properties

• Compound Name: 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol
• PubChem CID: 159160030
• Molecular Formula: C34H32BClF3N9O7
• Molecular Weight: 781.95 g/mol
• Exact Mass: 781.22
• IUPAC Name: 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol
• SMILES: CO.Nc1ccnc(-c2cccc(F)c2)c1N.Nc1ccnc(-c2cccc(F)c2)c1[N+](=O)[O-].Nc1ccnc(Cl)c1[N+](=O)[O-].OB(O)c1cccc(F)c1
• InChI: InChI=1S/C11H8FN3O2.C11H10FN3.C6H6BFO2.C5H4ClN3O2.CH4O/c12-8-3-1-2-7(6-8)10-11(15(16)17)9(13)4-5-14-10;12-8-3-1-2-7(6-8)11-10(14)9(13)4-5-15-11;8-6-3-1-2-5(4-6)7(9)10;6-5-4(9(10)11)3(7)1-2-8-5;1-2/h1-6H,(H2,13,14);1-6H,14H2,(H2,13,15);1-4,9-10H;1-2H,(H2,7,8);2H,1H3
• InChIKey: KKJHJOKZNBXBBH-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 289.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.95
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol?

The IUPAC name of 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol (CID 159160030) is 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol.

What is the SMILES notation for 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol?

The canonical SMILES for 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol is CO.Nc1ccnc(-c2cccc(F)c2)c1N.Nc1ccnc(-c2cccc(F)c2)c1[N+](=O)[O-].Nc1ccnc(Cl)c1[N+](=O)[O-].OB(O)c1cccc(F)c1.

What is the InChIKey of 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol?

The InChIKey is KKJHJOKZNBXBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2.C11H10FN3.C6H6BFO2.C5H4ClN3O2.CH4O/c12-8-3-1-2-7(6-8)10-11(15(16)17)9(13)4-5-14-10;12-8-3-1-2-7(6-8)11-10(14)9(13)4-5-15-11;8-6-3-1-2-5(4-6)7(9)10;6-5-4(9(10)11)3(7)1-2-8-5;1-2/h1-6H,(H2,13,14);1-6H,14H2,(H2,13,15);1-4,9-10H;1-2H,(H2,7,8);2H,1H3.

What are the key properties of 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol?

2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol has a molecular weight of 781.95 g/mol, XLogP of 4.77, 5 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methanol is sourced from PubChem (CID 159160030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).