2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile

C₉₉H₁₃₂BrN₁₅O₇ — CID 161062754

About 2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile

2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile (PubChem CID 161062754) has the molecular formula C₉₉H₁₃₂BrN₁₅O₇ and a molecular weight of 1724.15 g/mol. Its IUPAC name is 2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
• PubChem CID: 161062754
• Molecular Formula: C₉₉H₁₃₂BrN₁₅O₇
• Molecular Weight: 1724.15 g/mol
• Exact Mass: 1721.96
• IUPAC Name: 2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
• SMILES: Brc1ccccn1.CC(C)(C)OC(=O)N1CCN(c2ccccn2)C(C)(C)C1.CC1(C)CCCN(C(=O)OC(C)(C)C)C1.CC1(C)CNCCN1c1ccccn1.Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)C(C)(C)C2)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1
• InChI: InChI=1S/C33H39N5O.C22H24N2O2.C16H25N3O2.C12H23NO2.C11H17N3.C5H4BrN/c1-24-19-25(2)29(32(39)37-17-18-38(33(3,4)23-37)31-11-7-8-14-35-31)21-28(24)20-26-12-15-36(16-13-26)30-10-6-5-9-27(30)22-34;1-15-11-16(2)20(22(25)26)13-19(15)12-17-7-9-24(10-8-17)21-6-4-3-5-18(21)14-23;1-15(2,3)21-14(20)18-10-11-19(16(4,5)12-18)13-8-6-7-9-17-13;1-11(2,3)15-10(14)13-8-6-7-12(4,5)9-13;1-11(2)9-12-7-8-14(11)10-5-3-4-6-13-10;6-5-3-1-2-4-7-5/h5-11,14,19,21,26H,12-13,15-18,20,23H2,1-4H3;3-6,11,13,17H,7-10,12H2,1-2H3,(H,25,26);6-9H,10-12H2,1-5H3;6-9H2,1-5H3;3-6,12H,7-9H2,1-2H3;1-4H
• InChIKey: UDPLOMQCMWGWJK-UHFFFAOYSA-N
• XLogP: 19.18
• TPSA: 244.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1724.15
LogP ≤ 5	19.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile?

The IUPAC name of 2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile (CID 161062754) is 2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile.

What is the SMILES notation for 2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile?

The canonical SMILES for 2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile is Brc1ccccn1.CC(C)(C)OC(=O)N1CCN(c2ccccn2)C(C)(C)C1.CC1(C)CCCN(C(=O)OC(C)(C)C)C1.CC1(C)CNCCN1c1ccccn1.Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)C(C)(C)C2)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1.

What is the InChIKey of 2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile?

The InChIKey is UDPLOMQCMWGWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O.C22H24N2O2.C16H25N3O2.C12H23NO2.C11H17N3.C5H4BrN/c1-24-19-25(2)29(32(39)37-17-18-38(33(3,4)23-37)31-11-7-8-14-35-31)21-28(24)20-26-12-15-36(16-13-26)30-10-6-5-9-27(30)22-34;1-15-11-16(2)20(22(25)26)13-19(15)12-17-7-9-24(10-8-17)21-6-4-3-5-18(21)14-23;1-15(2,3)21-14(20)18-10-11-19(16(4,5)12-18)13-8-6-7-9-17-13;1-11(2,3)15-10(14)13-8-6-7-12(4,5)9-13;1-11(2)9-12-7-8-14(11)10-5-3-4-6-13-10;6-5-3-1-2-4-7-5/h5-11,14,19,21,26H,12-13,15-18,20,23H2,1-4H3;3-6,11,13,17H,7-10,12H2,1-2H3,(H,25,26);6-9H,10-12H2,1-5H3;6-9H2,1-5H3;3-6,12H,7-9H2,1-2H3;1-4H.

What are the key properties of 2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile?

2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile has a molecular weight of 1724.15 g/mol, XLogP of 19.18, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopyridine;tert-butyl 3,3-dimethylpiperidine-1-carboxylate;tert-butyl 3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2,2-dimethyl-1-pyridin-2-ylpiperazine;2-[4-[[5-(3,3-dimethyl-4-pyridin-2-ylpiperazine-1-carbonyl)-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 161062754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161062754 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.