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

C23H28F6N6O4 — CID 170450681

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

4-[[(2S)-1-[3-[4-[3-(methoxymethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 170450681) has the molecular formula C23H28F6N6O4 and a molecular weight of 566.50 g/mol. Its IUPAC name is 4-[[(2S)-1-[3-[4-[3-(methoxymethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[3-[4-[3-(methoxymethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 170450681
• Molecular Formula: C23H28F6N6O4
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.21
• IUPAC Name: 4-[[(2S)-1-[3-[4-[3-(methoxymethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: COCc1cc(C(F)(F)F)cnc1N1CCN(C(=O)CCOC[C@H](C)Nc2cn[nH]c(=O)c2C(F)(F)F)CC1
• InChI: InChI=1S/C23H28F6N6O4/c1-14(32-17-11-31-33-21(37)19(17)23(27,28)29)12-39-8-3-18(36)34-4-6-35(7-5-34)20-15(13-38-2)9-16(10-30-20)22(24,25)26/h9-11,14H,3-8,12-13H2,1-2H3,(H2,32,33,37)/t14-/m0/s1
• InChIKey: HPESAQGKKFIISC-AWEZNQCLSA-N
• XLogP: 2.90
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.50
LogP ≤ 5	2.90
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-[3-(methoxymethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[[(2S)-1-[3-[4-[3-(methoxymethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 170450681) is 4-[[(2S)-1-[3-[4-[3-(methoxymethyl)-5-(trifluoromethyl)-2-pyridinyl]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-[3-(methoxymethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[[(2S)-1-[3-[4-[3-(methoxymethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is COCc1cc(C(F)(F)F)cnc1N1CCN(C(=O)CCOC[C@H](C)Nc2cn[nH]c(=O)c2C(F)(F)F)CC1.

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

The InChIKey is HPESAQGKKFIISC-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28F6N6O4/c1-14(32-17-11-31-33-21(37)19(17)23(27,28)29)12-39-8-3-18(36)34-4-6-35(7-5-34)20-15(13-38-2)9-16(10-30-20)22(24,25)26/h9-11,14H,3-8,12-13H2,1-2H3,(H2,32,33,37)/t14-/m0/s1.

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

4-[[(2S)-1-[3-[4-[3-(methoxymethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 566.50 g/mol, XLogP of 2.90, 10 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-[3-(methoxymethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 170450681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).