(6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid

C48H42BBrCl3F3N10O7 — CID 167567813

About (6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid

(6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid (PubChem CID 167567813) has the molecular formula C48H42BBrCl3F3N10O7 and a molecular weight of 1125.00 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: (6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid
• PubChem CID: 167567813
• Molecular Formula: C48H42BBrCl3F3N10O7
• Molecular Weight: 1125.00 g/mol
• Exact Mass: 1122.15
• IUPAC Name: (6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid
• SMILES: Cn1nc(C(=O)Nc2ccc(Cc3ccc(F)c(Cl)c3)cn2)ccc1=O.Cn1nc(C(=O)O)ccc1=O.Fc1ccc(CBr)cc1Cl.Nc1ccc(B(O)O)cn1.Nc1ccc(Cc2ccc(F)c(Cl)c2)cn1
• InChI: InChI=1S/C18H14ClFN4O2.C12H10ClFN2.C7H5BrClF.C6H6N2O3.C5H7BN2O2/c1-24-17(25)7-5-15(23-24)18(26)22-16-6-3-12(10-21-16)8-11-2-4-14(20)13(19)9-11;13-10-6-8(1-3-11(10)14)5-9-2-4-12(15)16-7-9;8-4-5-1-2-7(10)6(9)3-5;1-8-5(9)3-2-4(7-8)6(10)11;7-5-2-1-4(3-8-5)6(9)10/h2-7,9-10H,8H2,1H3,(H,21,22,26);1-4,6-7H,5H2,(H2,15,16);1-3H,4H2;2-3H,1H3,(H,10,11);1-3,9-10H,(H2,7,8)
• InChIKey: FMXOMGSBEMBDRS-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 267.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1125.00
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid?

The IUPAC name of (6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid (CID 167567813) is (6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid.

What is the SMILES notation for (6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid?

The canonical SMILES for (6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid is Cn1nc(C(=O)Nc2ccc(Cc3ccc(F)c(Cl)c3)cn2)ccc1=O.Cn1nc(C(=O)O)ccc1=O.Fc1ccc(CBr)cc1Cl.Nc1ccc(B(O)O)cn1.Nc1ccc(Cc2ccc(F)c(Cl)c2)cn1.

What is the InChIKey of (6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid?

The InChIKey is FMXOMGSBEMBDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2.C12H10ClFN2.C7H5BrClF.C6H6N2O3.C5H7BN2O2/c1-24-17(25)7-5-15(23-24)18(26)22-16-6-3-12(10-21-16)8-11-2-4-14(20)13(19)9-11;13-10-6-8(1-3-11(10)14)5-9-2-4-12(15)16-7-9;8-4-5-1-2-7(10)6(9)3-5;1-8-5(9)3-2-4(7-8)6(10)11;7-5-2-1-4(3-8-5)6(9)10/h2-7,9-10H,8H2,1H3,(H,21,22,26);1-4,6-7H,5H2,(H2,15,16);1-3H,4H2;2-3H,1H3,(H,10,11);1-3,9-10H,(H2,7,8).

What are the key properties of (6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid?

(6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid has a molecular weight of 1125.00 g/mol, XLogP of 7.05, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6-amino-3-pyridinyl)boronic acid;4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 167567813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).