bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride

C77H92Cl2F3N15O5 — CID 159800201

About bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride

bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride (PubChem CID 159800201) has the molecular formula C77H92Cl2F3N15O5 and a molecular weight of 1435.58 g/mol. Its IUPAC name is bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride
• PubChem CID: 159800201
• Molecular Formula: C77H92Cl2F3N15O5
• Molecular Weight: 1435.58 g/mol
• Exact Mass: 1433.67
• IUPAC Name: bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride
• SMILES: CN1CCN(c2cccc(C(=O)Cl)n2)CC1.CN1CCN(c2cccc(C(=O)N3CC=C(c4ccccc4F)CC3)n2)CC1.CN1CCN(c2cccc(C(=O)N3CC=C(c4ccccc4F)CC3)n2)CC1.CN1CCN(c2cccc(C(=O)O)n2)CC1.Cl.Fc1ccccc1C1=CCNCC1
• InChI: InChI=1S/2C22H25FN4O.C11H14ClN3O.C11H12FN.C11H15N3O2.ClH/c2*1-25-13-15-26(16-14-25)21-8-4-7-20(24-21)22(28)27-11-9-17(10-12-27)18-5-2-3-6-19(18)23;1-14-5-7-15(8-6-14)10-4-2-3-9(13-10)11(12)16;12-11-4-2-1-3-10(11)9-5-7-13-8-6-9;1-13-5-7-14(8-6-13)10-4-2-3-9(12-10)11(15)16;/h2*2-9H,10-16H2,1H3;2-4H,5-8H2,1H3;1-5,13H,6-8H2;2-4H,5-8H2,1H3,(H,15,16);1H
• InChIKey: QKDMQRGJNATPMA-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 184.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.58
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride?

The IUPAC name of bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride (CID 159800201) is bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride.

What is the SMILES notation for bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride?

The canonical SMILES for bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride is CN1CCN(c2cccc(C(=O)Cl)n2)CC1.CN1CCN(c2cccc(C(=O)N3CC=C(c4ccccc4F)CC3)n2)CC1.CN1CCN(c2cccc(C(=O)N3CC=C(c4ccccc4F)CC3)n2)CC1.CN1CCN(c2cccc(C(=O)O)n2)CC1.Cl.Fc1ccccc1C1=CCNCC1.

What is the InChIKey of bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride?

The InChIKey is QKDMQRGJNATPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25FN4O.C11H14ClN3O.C11H12FN.C11H15N3O2.ClH/c2*1-25-13-15-26(16-14-25)21-8-4-7-20(24-21)22(28)27-11-9-17(10-12-27)18-5-2-3-6-19(18)23;1-14-5-7-15(8-6-14)10-4-2-3-9(13-10)11(12)16;12-11-4-2-1-3-10(11)9-5-7-13-8-6-9;1-13-5-7-14(8-6-13)10-4-2-3-9(12-10)11(15)16;/h2*2-9H,10-16H2,1H3;2-4H,5-8H2,1H3;1-5,13H,6-8H2;2-4H,5-8H2,1H3,(H,15,16);1H.

What are the key properties of bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride?

bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 1435.58 g/mol, XLogP of 10.17, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone);4-(2-fluorophenyl)-1,2,3,6-tetrahydropyridine;6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl chloride;6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 159800201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).