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

C24H32F3N7O3 — CID 175434789

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

4-[(2S)-2-[[(3S)-3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 175434789) has the molecular formula C24H32F3N7O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 4-[(2S)-2-[[(3S)-3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-[[(3S)-3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 175434789
• Molecular Formula: C24H32F3N7O3
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.25
• IUPAC Name: 4-[(2S)-2-[[(3S)-3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=c1[nH]ncc(N2CCC[C@H]2COCC[C@H](O)N2CCN(c3ncc(C4CC4)cn3)CC2)c1C(F)(F)F
• InChI: InChI=1S/C24H32F3N7O3/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/h12-14,16,18,20,35H,1-11,15H2,(H,31,36)/t18-,20-/m0/s1
• InChIKey: JDCOUZZRPYWOEV-ICSRJNTNSA-N
• XLogP: 1.97
• TPSA: 110.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4-[(2S)-2-[[(3S)-3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 175434789) is 4-[(2S)-2-[[(3S)-3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

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

The canonical SMILES for 4-[(2S)-2-[[(3S)-3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCC[C@H]2COCC[C@H](O)N2CCN(c3ncc(C4CC4)cn3)CC2)c1C(F)(F)F.

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

The InChIKey is JDCOUZZRPYWOEV-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H32F3N7O3/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/h12-14,16,18,20,35H,1-11,15H2,(H,31,36)/t18-,20-/m0/s1.

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

4-[(2S)-2-[[(3S)-3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 523.56 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[[(3S)-3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 175434789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).