4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile

C23H26N8O3 — CID 146218972

About 4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile

4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (PubChem CID 146218972) has the molecular formula C23H26N8O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
• PubChem CID: 146218972
• Molecular Formula: C23H26N8O3
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.21
• IUPAC Name: 4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)CCOC[C@@H]3CCCN3c3cn[nH]c(=O)c3C#N)CC2)nc1
• InChI: InChI=1S/C23H26N8O3/c24-12-17-3-4-21(26-14-17)29-7-9-30(10-8-29)22(32)5-11-34-16-18-2-1-6-31(18)20-15-27-28-23(33)19(20)13-25/h3-4,14-15,18H,1-2,5-11,16H2,(H,28,33)/t18-/m0/s1
• InChIKey: OGGAVYRLFQXKTO-SFHVURJKSA-N
• XLogP: 0.63
• TPSA: 142.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?

The IUPAC name of 4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (CID 146218972) is 4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile.

What is the SMILES notation for 4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?

The canonical SMILES for 4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCOC[C@@H]3CCCN3c3cn[nH]c(=O)c3C#N)CC2)nc1.

What is the InChIKey of 4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?

The InChIKey is OGGAVYRLFQXKTO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N8O3/c24-12-17-3-4-21(26-14-17)29-7-9-30(10-8-29)22(32)5-11-34-16-18-2-1-6-31(18)20-15-27-28-23(33)19(20)13-25/h3-4,14-15,18H,1-2,5-11,16H2,(H,28,33)/t18-/m0/s1.

What are the key properties of 4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?

4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile has a molecular weight of 462.51 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 146218972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).