4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C21H26F5N7O3 — CID 146231707

About 4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146231707) has the molecular formula C21H26F5N7O3 and a molecular weight of 519.48 g/mol. Its IUPAC name is 4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 146231707
• Molecular Formula: C21H26F5N7O3
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.20
• IUPAC Name: 4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: C[C@@H](COCCC(=O)N1CCN(c2ncc(C(C)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C21H26F5N7O3/c1-13(30-15-11-29-31-18(35)17(15)21(24,25)26)12-36-8-3-16(34)32-4-6-33(7-5-32)19-27-9-14(10-28-19)20(2,22)23/h9-11,13H,3-8,12H2,1-2H3,(H2,30,31,35)/t13-/m0/s1
• InChIKey: VUDOVXSRBIZRPK-ZDUSSCGKSA-N
• XLogP: 2.25
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
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 4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146231707) is 4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@@H](COCCC(=O)N1CCN(c2ncc(C(C)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is VUDOVXSRBIZRPK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26F5N7O3/c1-13(30-15-11-29-31-18(35)17(15)21(24,25)26)12-36-8-3-16(34)32-4-6-33(7-5-32)19-27-9-14(10-28-19)20(2,22)23/h9-11,13H,3-8,12H2,1-2H3,(H2,30,31,35)/t13-/m0/s1.

What are the key properties of 4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 519.48 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146231707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).