4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C24H30F3N7O3 — CID 163378556

About 4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 163378556) has the molecular formula C24H30F3N7O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 163378556
• Molecular Formula: C24H30F3N7O3
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.24
• IUPAC Name: 4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C(CCOC[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN(c2ncc(C3CC3)cn2)CC1
• InChI: InChI=1S/C24H30F3N7O3/c25-24(26,27)21-19(14-30-31-22(21)36)34-6-1-2-18(34)15-37-11-5-20(35)32-7-9-33(10-8-32)23-28-12-17(13-29-23)16-3-4-16/h12-14,16,18H,1-11,15H2,(H,31,36)/t18-/m0/s1
• InChIKey: AOWDAWNDHGFSDD-SFHVURJKSA-N
• XLogP: 2.18
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	2.18
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 4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 163378556) is 4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

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

The canonical SMILES for 4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CCOC[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN(c2ncc(C3CC3)cn2)CC1.

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

The InChIKey is AOWDAWNDHGFSDD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30F3N7O3/c25-24(26,27)21-19(14-30-31-22(21)36)34-6-1-2-18(34)15-37-11-5-20(35)32-7-9-33(10-8-32)23-28-12-17(13-29-23)16-3-4-16/h12-14,16,18H,1-11,15H2,(H,31,36)/t18-/m0/s1.

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

4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 521.54 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 163378556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).