tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine

C151H181Cl9F5N29O15 — CID 158910836

About tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine

tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine (PubChem CID 158910836) has the molecular formula C151H181Cl9F5N29O15 and a molecular weight of 3056.36 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine
• PubChem CID: 158910836
• Molecular Formula: C151H181Cl9F5N29O15
• Molecular Weight: 3056.36 g/mol
• Exact Mass: 3050.14
• IUPAC Name: tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cccc(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc(NCc3ccc(Cl)cc3F)n2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.CC(C)(C)OC(=O)c1ccc2nc(CN3CCN(c4cccc(NCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.Clc1cccc(Cl)n1.Fc1cc(Cl)ccc1CNc1cccc(N2CCNCC2)n1.NCc1ccc(Cl)cc1F.O=C(O)c1ccc2nc(CN3CCN(c4cccc(NCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H38ClFN6O3.C29H30ClFN6O3.C21H26ClFN4O2.C17H21ClN2O3.C16H18ClFN4.C14H20ClN3O2.C9H18N2O2.C7H7ClFN.C5H3Cl2N/c1-33(2,3)44-32(42)22-8-10-27-28(17-22)41(20-25-11-16-43-25)31(37-27)21-39-12-14-40(15-13-39)30-6-4-5-29(38-30)36-19-23-7-9-24(34)18-26(23)35;30-21-6-4-20(23(31)15-21)16-32-26-2-1-3-27(34-26)36-11-9-35(10-12-36)18-28-33-24-7-5-19(29(38)39)14-25(24)37(28)17-22-8-13-40-22;1-21(2,3)29-20(28)27-11-9-26(10-12-27)19-6-4-5-18(25-19)24-14-15-7-8-16(22)13-17(15)23;1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12;17-13-5-4-12(14(18)10-13)11-20-15-2-1-3-16(21-15)22-8-6-19-7-9-22;1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-6-4-5-11(15)16-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-2-1-5(4-10)7(9)3-6;6-4-2-1-3-5(7)8-4/h4-10,17-18,25H,11-16,19-21H2,1-3H3,(H,36,38);1-7,14-15,22H,8-13,16-18H2,(H,32,34)(H,38,39);4-8,13H,9-12,14H2,1-3H3,(H,24,25);4-5,8,12H,6-7,9-10H2,1-3H3;1-5,10,19H,6-9,11H2,(H,20,21);4-6H,7-10H2,1-3H3;10H,4-7H2,1-3H3;1-3H,4,10H2;1-3H/t25-;22-;;12-;;;;;/m00.0...../s1
• InChIKey: JGPVZOQFSSMUAV-RQBMZTAASA-N
• XLogP: 29.45
• TPSA: 457.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 32
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3056.36
LogP ≤ 5	29.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine?

The IUPAC name of tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine (CID 158910836) is tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine.

What is the SMILES notation for tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine?

The canonical SMILES for tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine is CC(C)(C)OC(=O)N1CCN(c2cccc(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc(NCc3ccc(Cl)cc3F)n2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.CC(C)(C)OC(=O)c1ccc2nc(CN3CCN(c4cccc(NCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.Clc1cccc(Cl)n1.Fc1cc(Cl)ccc1CNc1cccc(N2CCNCC2)n1.NCc1ccc(Cl)cc1F.O=C(O)c1ccc2nc(CN3CCN(c4cccc(NCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine?

The InChIKey is JGPVZOQFSSMUAV-RQBMZTAASA-N. The full InChI is InChI=1S/C33H38ClFN6O3.C29H30ClFN6O3.C21H26ClFN4O2.C17H21ClN2O3.C16H18ClFN4.C14H20ClN3O2.C9H18N2O2.C7H7ClFN.C5H3Cl2N/c1-33(2,3)44-32(42)22-8-10-27-28(17-22)41(20-25-11-16-43-25)31(37-27)21-39-12-14-40(15-13-39)30-6-4-5-29(38-30)36-19-23-7-9-24(34)18-26(23)35;30-21-6-4-20(23(31)15-21)16-32-26-2-1-3-27(34-26)36-11-9-35(10-12-36)18-28-33-24-7-5-19(29(38)39)14-25(24)37(28)17-22-8-13-40-22;1-21(2,3)29-20(28)27-11-9-26(10-12-27)19-6-4-5-18(25-19)24-14-15-7-8-16(22)13-17(15)23;1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12;17-13-5-4-12(14(18)10-13)11-20-15-2-1-3-16(21-15)22-8-6-19-7-9-22;1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-6-4-5-11(15)16-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-2-1-5(4-10)7(9)3-6;6-4-2-1-3-5(7)8-4/h4-10,17-18,25H,11-16,19-21H2,1-3H3,(H,36,38);1-7,14-15,22H,8-13,16-18H2,(H,32,34)(H,38,39);4-8,13H,9-12,14H2,1-3H3,(H,24,25);4-5,8,12H,6-7,9-10H2,1-3H3;1-5,10,19H,6-9,11H2,(H,20,21);4-6H,7-10H2,1-3H3;10H,4-7H2,1-3H3;1-3H,4,10H2;1-3H/t25-;22-;;12-;;;;;/m00.0...../s1.

What are the key properties of tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine?

tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine has a molecular weight of 3056.36 g/mol, XLogP of 29.45, 32 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;(4-chloro-2-fluorophenyl)methanamine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;N-[(4-chloro-2-fluorophenyl)methyl]-6-piperazin-1-ylpyridin-2-amine;2,6-dichloropyridine is sourced from PubChem (CID 158910836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).