tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C22H28ClN5O4 — CID 171489493

About tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 171489493) has the molecular formula C22H28ClN5O4 and a molecular weight of 461.95 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 171489493
• Molecular Formula: C22H28ClN5O4
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.18
• IUPAC Name: tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2ccnc(Cl)c2C)cnc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H28ClN5O4/c1-13-15(8-9-24-19(13)23)16-10-25-17(20(27-16)31-5)12-28(21(30)32-22(2,3)4)11-14-6-7-18(29)26-14/h8-10,14H,6-7,11-12H2,1-5H3,(H,26,29)/t14-/m0/s1
• InChIKey: CNWHAKPFRIAJNK-AWEZNQCLSA-N
• XLogP: 3.52
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 171489493) is tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2ccnc(Cl)c2C)cnc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is CNWHAKPFRIAJNK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28ClN5O4/c1-13-15(8-9-24-19(13)23)16-10-25-17(20(27-16)31-5)12-28(21(30)32-22(2,3)4)11-14-6-7-18(29)26-14/h8-10,14H,6-7,11-12H2,1-5H3,(H,26,29)/t14-/m0/s1.

What are the key properties of tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 461.95 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-(2-chloro-3-methyl-4-pyridinyl)-3-methoxypyrazin-2-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 171489493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).