1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C54H59BBrF3N10O7 — CID 167588469

About 1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 167588469) has the molecular formula C54H59BBrF3N10O7 and a molecular weight of 1107.84 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 167588469
• Molecular Formula: C54H59BBrF3N10O7
• Molecular Weight: 1107.84 g/mol
• Exact Mass: 1106.38
• IUPAC Name: 1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN1N=C(C(=O)Nc2ccc(Cc3ccc(F)cc3)cn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.Fc1ccc(CBr)cc1.Nc1ccc(Cc2ccc(F)cc2)cn1
• InChI: InChI=1S/C18H17FN4O2.C12H11FN2.C11H17BN2O2.C7H6BrF.C6H8N2O3/c1-23-17(24)9-7-15(22-23)18(25)21-16-8-4-13(11-20-16)10-12-2-5-14(19)6-3-12;13-11-4-1-9(2-5-11)7-10-3-6-12(14)15-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-5-6-1-3-7(9)4-2-6;1-8-5(9)3-2-4(7-8)6(10)11/h2-6,8,11H,7,9-10H2,1H3,(H,20,21,25);1-6,8H,7H2,(H2,14,15);5-7H,1-4H3,(H2,13,14);1-4H,5H2;2-3H2,1H3,(H,10,11)
• InChIKey: ICNZKEIMBYXLEZ-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 240.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.84
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of 1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 167588469) is 1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

What is the SMILES notation for 1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The canonical SMILES for 1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN1N=C(C(=O)Nc2ccc(Cc3ccc(F)cc3)cn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.Fc1ccc(CBr)cc1.Nc1ccc(Cc2ccc(F)cc2)cn1.

What is the InChIKey of 1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is ICNZKEIMBYXLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2.C12H11FN2.C11H17BN2O2.C7H6BrF.C6H8N2O3/c1-23-17(24)9-7-15(22-23)18(25)21-16-8-4-13(11-20-16)10-12-2-5-14(19)6-3-12;13-11-4-1-9(2-5-11)7-10-3-6-12(14)15-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-5-6-1-3-7(9)4-2-6;1-8-5(9)3-2-4(7-8)6(10)11/h2-6,8,11H,7,9-10H2,1H3,(H,20,21,25);1-6,8H,7H2,(H2,14,15);5-7H,1-4H3,(H2,13,14);1-4H,5H2;2-3H2,1H3,(H,10,11).

What are the key properties of 1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1107.84 g/mol, XLogP of 8.11, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-4-fluorobenzene;5-[(4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 167588469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).