1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one

C23H30F3N7O2 — CID 175434838

About 1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one

1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one (PubChem CID 175434838) has the molecular formula C23H30F3N7O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one
• PubChem CID: 175434838
• Molecular Formula: C23H30F3N7O2
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.24
• IUPAC Name: 1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one
• SMILES: C[C@@H](COCCC(=O)N1CCN(c2ncc(C3CCC3)cn2)CC1)Nc1cnncc1C(F)(F)F
• InChI: InChI=1S/C23H30F3N7O2/c1-16(31-20-14-30-29-13-19(20)23(24,25)26)15-35-10-5-21(34)32-6-8-33(9-7-32)22-27-11-18(12-28-22)17-3-2-4-17/h11-14,16-17H,2-10,15H2,1H3,(H,29,31)/t16-/m0/s1
• InChIKey: WBQNLPIUXQODBE-INIZCTEOSA-N
• XLogP: 3.11
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one?

The IUPAC name of 1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one (CID 175434838) is 1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one.

What is the SMILES notation for 1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one?

The canonical SMILES for 1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one is C[C@@H](COCCC(=O)N1CCN(c2ncc(C3CCC3)cn2)CC1)Nc1cnncc1C(F)(F)F.

What is the InChIKey of 1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one?

The InChIKey is WBQNLPIUXQODBE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30F3N7O2/c1-16(31-20-14-30-29-13-19(20)23(24,25)26)15-35-10-5-21(34)32-6-8-33(9-7-32)22-27-11-18(12-28-22)17-3-2-4-17/h11-14,16-17H,2-10,15H2,1H3,(H,29,31)/t16-/m0/s1.

What are the key properties of 1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one?

1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one has a molecular weight of 493.53 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-cyclobutylpyrimidin-2-yl)piperazin-1-yl]-3-[(2S)-2-[[5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propan-1-one is sourced from PubChem (CID 175434838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).