3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C66H60BBrF4N14O7 — CID 167532327

About 3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 167532327) has the molecular formula C66H60BBrF4N14O7 and a molecular weight of 1328.00 g/mol. Its IUPAC name is 3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 167532327
• Molecular Formula: C66H60BBrF4N14O7
• Molecular Weight: 1328.00 g/mol
• Exact Mass: 1326.40
• IUPAC Name: 3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-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.CCn1nc(C(=O)Nc2ccc(Cc3cc(F)cc(C#N)c3)cn2)ccc1=O.Cc1cc(F)cc(C#N)c1.Cn1nc(C(=O)O)ccc1=O.N#Cc1cc(F)cc(CBr)c1.N#Cc1cc(F)cc(Cc2ccc(N)nc2)c1
• InChI: InChI=1S/C20H16FN5O2.C13H10FN3.C11H17BN2O2.C8H5BrFN.C8H6FN.C6H6N2O3/c1-2-26-19(27)6-4-17(25-26)20(28)24-18-5-3-13(12-23-18)7-14-8-15(11-22)10-16(21)9-14;14-12-5-10(4-11(6-12)7-15)3-9-1-2-13(16)17-8-9;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;9-4-6-1-7(5-11)3-8(10)2-6;1-6-2-7(5-10)4-8(9)3-6;1-8-5(9)3-2-4(7-8)6(10)11/h3-6,8-10,12H,2,7H2,1H3,(H,23,24,28);1-2,4-6,8H,3H2,(H2,16,17);5-7H,1-4H3,(H2,13,14);1-3H,4H2;2-4H,1H3;2-3H,1H3,(H,10,11)
• InChIKey: ADHQRQBKOLRBRB-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 340.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.00
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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 3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of 3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 167532327) is 3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

What is the SMILES notation for 3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The canonical SMILES for 3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-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.CCn1nc(C(=O)Nc2ccc(Cc3cc(F)cc(C#N)c3)cn2)ccc1=O.Cc1cc(F)cc(C#N)c1.Cn1nc(C(=O)O)ccc1=O.N#Cc1cc(F)cc(CBr)c1.N#Cc1cc(F)cc(Cc2ccc(N)nc2)c1.

What is the InChIKey of 3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is ADHQRQBKOLRBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2.C13H10FN3.C11H17BN2O2.C8H5BrFN.C8H6FN.C6H6N2O3/c1-2-26-19(27)6-4-17(25-26)20(28)24-18-5-3-13(12-23-18)7-14-8-15(11-22)10-16(21)9-14;14-12-5-10(4-11(6-12)7-15)3-9-1-2-13(16)17-8-9;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;9-4-6-1-7(5-11)3-8(10)2-6;1-6-2-7(5-10)4-8(9)3-6;1-8-5(9)3-2-4(7-8)6(10)11/h3-6,8-10,12H,2,7H2,1H3,(H,23,24,28);1-2,4-6,8H,3H2,(H2,16,17);5-7H,1-4H3,(H2,13,14);1-3H,4H2;2-4H,1H3;2-3H,1H3,(H,10,11).

What are the key properties of 3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1328.00 g/mol, XLogP of 9.82, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-amino-3-pyridinyl)methyl]-5-fluorobenzonitrile;3-(bromomethyl)-5-fluorobenzonitrile;N-[5-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethyl-6-oxopyridazine-3-carboxamide;3-fluoro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 167532327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).