6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile

C24H31F3N8O2 — CID 170220104

About 6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 170220104) has the molecular formula C24H31F3N8O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is 6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 170220104
• Molecular Formula: C24H31F3N8O2
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.25
• IUPAC Name: 6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: CN(CCC(O)N1CCN(c2ccc(C#N)cn2)CC1)C[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C24H31F3N8O2/c1-32(16-18-3-2-7-35(18)19-15-30-31-23(37)22(19)24(25,26)27)8-6-21(36)34-11-9-33(10-12-34)20-5-4-17(13-28)14-29-20/h4-5,14-15,18,21,36H,2-3,6-12,16H2,1H3,(H,31,37)/t18-,21?/m0/s1
• InChIKey: ADFORLOENQGVPU-YMXDCFFPSA-N
• XLogP: 1.49
• TPSA: 115.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 170220104) is 6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile is CN(CCC(O)N1CCN(c2ccc(C#N)cn2)CC1)C[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is ADFORLOENQGVPU-YMXDCFFPSA-N. The full InChI is InChI=1S/C24H31F3N8O2/c1-32(16-18-3-2-7-35(18)19-15-30-31-23(37)22(19)24(25,26)27)8-6-21(36)34-11-9-33(10-12-34)20-5-4-17(13-28)14-29-20/h4-5,14-15,18,21,36H,2-3,6-12,16H2,1H3,(H,31,37)/t18-,21?/m0/s1.

What are the key properties of 6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 520.56 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-hydroxy-3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170220104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).