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

C21H28F3N7O3 — CID 159916171

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

5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one (PubChem CID 159916171) has the molecular formula C21H28F3N7O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is 5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one
• PubChem CID: 159916171
• Molecular Formula: C21H28F3N7O3
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.22
• IUPAC Name: 5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one
• SMILES: Cc1c(N[C@@H](C)COCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)C[C@H]2C)cn[nH]c1=O
• InChI: InChI=1S/C21H28F3N7O3/c1-13(28-17-10-27-29-19(33)15(17)3)12-34-7-4-18(32)31-6-5-30(11-14(31)2)20-25-8-16(9-26-20)21(22,23)24/h8-10,13-14H,4-7,11-12H2,1-3H3,(H2,28,29,33)/t13-,14+/m0/s1
• InChIKey: MAUNAQIWIASUGE-UONOGXRCSA-N
• XLogP: 1.83
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	1.83
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 5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one?

The IUPAC name of 5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one (CID 159916171) is 5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one.

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

The canonical SMILES for 5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one is Cc1c(N[C@@H](C)COCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)C[C@H]2C)cn[nH]c1=O.

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

The InChIKey is MAUNAQIWIASUGE-UONOGXRCSA-N. The full InChI is InChI=1S/C21H28F3N7O3/c1-13(28-17-10-27-29-19(33)15(17)3)12-34-7-4-18(32)31-6-5-30(11-14(31)2)20-25-8-16(9-26-20)21(22,23)24/h8-10,13-14H,4-7,11-12H2,1-3H3,(H2,28,29,33)/t13-,14+/m0/s1.

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

5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one has a molecular weight of 483.50 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 159916171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).