N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine

C₃₉H₃₃Cl₃F₃N₉O₃ — CID 159987065

About N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine

N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine (PubChem CID 159987065) has the molecular formula C₃₉H₃₃Cl₃F₃N₉O₃ and a molecular weight of 839.11 g/mol. Its IUPAC name is N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine.

Molecular Properties

• Compound Name: N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine
• PubChem CID: 159987065
• Molecular Formula: C₃₉H₃₃Cl₃F₃N₉O₃
• Molecular Weight: 839.11 g/mol
• Exact Mass: 837.17
• IUPAC Name: N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine
• SMILES: Cc1cnc(Cl)c(-c2nc3ccc(F)cc3[nH]2)c1.Cc1cnc(Cl)c(C(=O)Nc2cc(F)ccc2N)c1.Cc1cnc(Cl)c(C(=O)O)c1.Nc1ccc(F)cc1N
• InChI: InChI=1S/C13H11ClFN3O.C13H9ClFN3.C7H6ClNO2.C6H7FN2/c1-7-4-9(12(14)17-6-7)13(19)18-11-5-8(15)2-3-10(11)16;1-7-4-9(12(14)16-6-7)13-17-10-3-2-8(15)5-11(10)18-13;1-4-2-5(7(10)11)6(8)9-3-4;7-4-1-2-5(8)6(9)3-4/h2-6H,16H2,1H3,(H,18,19);2-6H,1H3,(H,17,18);2-3H,1H3,(H,10,11);1-3H,8-9H2
• InChIKey: OGLWVBHLQNFKTL-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 211.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.11
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine?

The IUPAC name of N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine (CID 159987065) is N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine.

What is the SMILES notation for N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine?

The canonical SMILES for N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine is Cc1cnc(Cl)c(-c2nc3ccc(F)cc3[nH]2)c1.Cc1cnc(Cl)c(C(=O)Nc2cc(F)ccc2N)c1.Cc1cnc(Cl)c(C(=O)O)c1.Nc1ccc(F)cc1N.

What is the InChIKey of N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine?

The InChIKey is OGLWVBHLQNFKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O.C13H9ClFN3.C7H6ClNO2.C6H7FN2/c1-7-4-9(12(14)17-6-7)13(19)18-11-5-8(15)2-3-10(11)16;1-7-4-9(12(14)16-6-7)13-17-10-3-2-8(15)5-11(10)18-13;1-4-2-5(7(10)11)6(8)9-3-4;7-4-1-2-5(8)6(9)3-4/h2-6H,16H2,1H3,(H,18,19);2-6H,1H3,(H,17,18);2-3H,1H3,(H,10,11);1-3H,8-9H2.

What are the key properties of N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine?

N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine has a molecular weight of 839.11 g/mol, XLogP of 9.47, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 159987065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159987065 — identifiers, structure, computed properties (public domain)

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