tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate

C28H39ClFN5O2 — CID 153276850

About tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 153276850) has the molecular formula C28H39ClFN5O2 and a molecular weight of 532.10 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 153276850
• Molecular Formula: C28H39ClFN5O2
• Molecular Weight: 532.10 g/mol
• Exact Mass: 531.28
• IUPAC Name: tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: [H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1NCC(C)(C)C)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C
• InChI: InChI=1S/C28H39ClFN5O2/c1-17-15-35(26(36)37-28(6,7)8)18(2)14-34(17)24(31)20-13-21(29)23(19-11-9-10-12-22(19)30)33-25(20)32-16-27(3,4)5/h9-13,17-18,31H,14-16H2,1-8H3,(H,32,33)/b31-24-/t17-,18+/m0/s1
• InChIKey: GFWMOJPSANHABM-UNPYTVDHSA-N
• XLogP: 6.65
• TPSA: 81.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.10
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate (CID 153276850) is tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate is [H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1NCC(C)(C)C)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C.

What is the InChIKey of tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is GFWMOJPSANHABM-UNPYTVDHSA-N. The full InChI is InChI=1S/C28H39ClFN5O2/c1-17-15-35(26(36)37-28(6,7)8)18(2)14-34(17)24(31)20-13-21(29)23(19-11-9-10-12-22(19)30)33-25(20)32-16-27(3,4)5/h9-13,17-18,31H,14-16H2,1-8H3,(H,32,33)/b31-24-/t17-,18+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 532.10 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 153276850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).