2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine

C49H39Cl3F2N12O10 — CID 158331045

About 2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine

2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine (PubChem CID 158331045) has the molecular formula C49H39Cl3F2N12O10 and a molecular weight of 1100.28 g/mol. Its IUPAC name is 2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: 2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine
• PubChem CID: 158331045
• Molecular Formula: C49H39Cl3F2N12O10
• Molecular Weight: 1100.28 g/mol
• Exact Mass: 1098.19
• IUPAC Name: 2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine
• SMILES: NC(=O)c1ccccc1Nc1cc(Cl)ncc1C(=O)O.NC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(=O)O.Nc1ccc(F)cn1.Nc1ccccc1C(=O)O.O=C(O)c1cnc(Cl)cc1Cl
• InChI: InChI=1S/C18H14FN5O3.C13H10ClN3O3.C7H7NO2.C6H3Cl2NO2.C5H5FN2/c19-10-5-6-15(21-8-10)24-16-7-14(12(9-22-16)18(26)27)23-13-4-2-1-3-11(13)17(20)25;14-11-5-10(8(6-16-11)13(19)20)17-9-4-2-1-3-7(9)12(15)18;8-6-4-2-1-3-5(6)7(9)10;7-4-1-5(8)9-2-3(4)6(10)11;6-4-1-2-5(7)8-3-4/h1-9H,(H2,20,25)(H,26,27)(H2,21,22,23,24);1-6H,(H2,15,18)(H,16,17)(H,19,20);1-4H,8H2,(H,9,10);1-2H,(H,10,11);1-3H,(H2,7,8)
• InChIKey: GQABADYFNJSFPX-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 387.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1100.28
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

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 2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine?

The IUPAC name of 2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine (CID 158331045) is 2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine.

What is the SMILES notation for 2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine?

The canonical SMILES for 2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine is NC(=O)c1ccccc1Nc1cc(Cl)ncc1C(=O)O.NC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(=O)O.Nc1ccc(F)cn1.Nc1ccccc1C(=O)O.O=C(O)c1cnc(Cl)cc1Cl.

What is the InChIKey of 2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine?

The InChIKey is GQABADYFNJSFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3.C13H10ClN3O3.C7H7NO2.C6H3Cl2NO2.C5H5FN2/c19-10-5-6-15(21-8-10)24-16-7-14(12(9-22-16)18(26)27)23-13-4-2-1-3-11(13)17(20)25;14-11-5-10(8(6-16-11)13(19)20)17-9-4-2-1-3-7(9)12(15)18;8-6-4-2-1-3-5(6)7(9)10;7-4-1-5(8)9-2-3(4)6(10)11;6-4-1-2-5(7)8-3-4/h1-9H,(H2,20,25)(H,26,27)(H2,21,22,23,24);1-6H,(H2,15,18)(H,16,17)(H,19,20);1-4H,8H2,(H,9,10);1-2H,(H,10,11);1-3H,(H2,7,8).

What are the key properties of 2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine?

2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine has a molecular weight of 1100.28 g/mol, XLogP of 9.03, 12 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminobenzoic acid;4-(2-carbamoylanilino)-6-chloropyridine-3-carboxylic acid;4-(2-carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxylic acid;4,6-dichloropyridine-3-carboxylic acid;5-fluoropyridin-2-amine is sourced from PubChem (CID 158331045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).