6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C24H30F3N7O3 — CID 153358154

About 6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 153358154) has the molecular formula C24H30F3N7O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 153358154
• Molecular Formula: C24H30F3N7O3
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.24
• IUPAC Name: 6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: CCCN(C[C@@H](C)OCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)c1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C24H30F3N7O3/c1-3-7-34(19-15-30-31-23(36)22(19)24(25,26)27)16-17(2)37-12-6-21(35)33-10-8-32(9-11-33)20-5-4-18(13-28)14-29-20/h4-5,14-15,17H,3,6-12,16H2,1-2H3,(H,31,36)/t17-/m1/s1
• InChIKey: DASWFIQEOLJHIZ-QGZVFWFLSA-N
• XLogP: 2.42
• TPSA: 118.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 153358154) is 6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile is CCCN(C[C@@H](C)OCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)c1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is DASWFIQEOLJHIZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30F3N7O3/c1-3-7-34(19-15-30-31-23(36)22(19)24(25,26)27)16-17(2)37-12-6-21(35)33-10-8-32(9-11-33)20-5-4-18(13-28)14-29-20/h4-5,14-15,17H,3,6-12,16H2,1-2H3,(H,31,36)/t17-/m1/s1.

What are the key properties of 6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 521.54 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 153358154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).