Acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine

C₂₂H₃₀ClN₅O₄ — CID 144958806

About Acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine

Acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine (PubChem CID 144958806) has the molecular formula C₂₂H₃₀ClN₅O₄ and a molecular weight of 463.97 g/mol. Its IUPAC name is acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine.

Molecular Properties

• Compound Name: Acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine
• PubChem CID: 144958806
• Molecular Formula: C₂₂H₃₀ClN₅O₄
• Molecular Weight: 463.97 g/mol
• Exact Mass: 463.20
• IUPAC Name: acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine
• SMILES: CC(=O)O.COc1cc(N2CC[C@@H](Oc3cnc(N4CCCC4)cn3)C(C)C2)c(Cl)cn1
• InChI: InChI=1S/C20H26ClN5O2.C2H4O2/c1-14-13-26(16-9-19(27-2)23-10-15(16)21)8-5-17(14)28-20-12-22-18(11-24-20)25-6-3-4-7-25;1-2(3)4/h9-12,14,17H,3-8,13H2,1-2H3;1H3,(H,3,4)/t14?,17-;/m1./s1
• InChIKey: IEJDORNHFYDDKM-JZABEEBUSA-N
• XLogP: 3.52
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.97
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine?

The IUPAC name of Acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine (CID 144958806) is acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine.

What is the SMILES notation for Acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine?

The canonical SMILES for Acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine is CC(=O)O.COc1cc(N2CC[C@@H](Oc3cnc(N4CCCC4)cn3)C(C)C2)c(Cl)cn1.

What is the InChIKey of Acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine?

The InChIKey is IEJDORNHFYDDKM-JZABEEBUSA-N. The full InChI is InChI=1S/C20H26ClN5O2.C2H4O2/c1-14-13-26(16-9-19(27-2)23-10-15(16)21)8-5-17(14)28-20-12-22-18(11-24-20)25-6-3-4-7-25;1-2(3)4/h9-12,14,17H,3-8,13H2,1-2H3;1H3,(H,3,4)/t14?,17-;/m1./s1.

What are the key properties of Acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine?

Acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine has a molecular weight of 463.97 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Acetic acid;2-[(4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-pyrrolidin-1-ylpyrazine is sourced from PubChem (CID 144958806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144958806 — identifiers, structure, computed properties (public domain)

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