2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one

C27H31F6N7O5S — CID 146218655

About 2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one

2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one (PubChem CID 146218655) has the molecular formula C27H31F6N7O5S and a molecular weight of 679.64 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one
• PubChem CID: 146218655
• Molecular Formula: C27H31F6N7O5S
• Molecular Weight: 679.64 g/mol
• Exact Mass: 679.20
• IUPAC Name: 2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one
• SMILES: COc1ccc(Cn2ncc(NC(C)COCCS(=O)(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)c(C(F)(F)F)c2=O)cc1
• InChI: InChI=1S/C27H31F6N7O5S/c1-18(37-22-15-36-40(24(41)23(22)27(31,32)33)16-19-3-5-21(44-2)6-4-19)17-45-11-12-46(42,43)39-9-7-38(8-10-39)25-34-13-20(14-35-25)26(28,29)30/h3-6,13-15,18,37H,7-12,16-17H2,1-2H3
• InChIKey: YCOFOZQZALUPDW-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 131.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.64
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one?

The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one (CID 146218655) is 2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one.

What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one?

The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one is COc1ccc(Cn2ncc(NC(C)COCCS(=O)(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)c(C(F)(F)F)c2=O)cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one?

The InChIKey is YCOFOZQZALUPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N7O5S/c1-18(37-22-15-36-40(24(41)23(22)27(31,32)33)16-19-3-5-21(44-2)6-4-19)17-45-11-12-46(42,43)39-9-7-38(8-10-39)25-34-13-20(14-35-25)26(28,29)30/h3-6,13-15,18,37H,7-12,16-17H2,1-2H3.

What are the key properties of 2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one?

2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one has a molecular weight of 679.64 g/mol, XLogP of 3.10, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one is sourced from PubChem (CID 146218655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).