5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile

C23H29F3N6O — CID 138484304

About 5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile

5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile (PubChem CID 138484304) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is 5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile
• PubChem CID: 138484304
• Molecular Formula: C23H29F3N6O
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.24
• IUPAC Name: 5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile
• SMILES: CCCCCn1ncc(N2CCN(Cc3cccnc3CC(F)(F)F)C[C@H]2C)c(C#N)c1=O
• InChI: InChI=1S/C23H29F3N6O/c1-3-4-5-9-32-22(33)19(13-27)21(14-29-32)31-11-10-30(15-17(31)2)16-18-7-6-8-28-20(18)12-23(24,25)26/h6-8,14,17H,3-5,9-12,15-16H2,1-2H3/t17-/m1/s1
• InChIKey: MFCXVOJHMAXYLJ-QGZVFWFLSA-N
• XLogP: 3.52
• TPSA: 78.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile?

The IUPAC name of 5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile (CID 138484304) is 5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile.

What is the SMILES notation for 5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile?

The canonical SMILES for 5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile is CCCCCn1ncc(N2CCN(Cc3cccnc3CC(F)(F)F)C[C@H]2C)c(C#N)c1=O.

What is the InChIKey of 5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile?

The InChIKey is MFCXVOJHMAXYLJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-3-4-5-9-32-22(33)19(13-27)21(14-29-32)31-11-10-30(15-17(31)2)16-18-7-6-8-28-20(18)12-23(24,25)26/h6-8,14,17H,3-5,9-12,15-16H2,1-2H3/t17-/m1/s1.

What are the key properties of 5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile?

5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile has a molecular weight of 462.52 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-2-pentylpyridazine-4-carbonitrile is sourced from PubChem (CID 138484304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).