4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C22H26F5N7O3 — CID 167085146

About 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 167085146) has the molecular formula C22H26F5N7O3 and a molecular weight of 531.49 g/mol. Its IUPAC name is 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 167085146
• Molecular Formula: C22H26F5N7O3
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.20
• IUPAC Name: 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: CC(COCCC(=O)N1CCN(c2ncc(C3CC3)cn2)CC1(F)F)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C22H26F5N7O3/c1-13(31-16-10-30-32-19(36)18(16)22(25,26)27)11-37-7-4-17(35)34-6-5-33(12-21(34,23)24)20-28-8-15(9-29-20)14-2-3-14/h8-10,13-14H,2-7,11-12H2,1H3,(H2,31,32,36)
• InChIKey: VCQJZLBSUNIOGG-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167085146) is 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(COCCC(=O)N1CCN(c2ncc(C3CC3)cn2)CC1(F)F)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is VCQJZLBSUNIOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F5N7O3/c1-13(31-16-10-30-32-19(36)18(16)22(25,26)27)11-37-7-4-17(35)34-6-5-33(12-21(34,23)24)20-28-8-15(9-29-20)14-2-3-14/h8-10,13-14H,2-7,11-12H2,1H3,(H2,31,32,36).

What are the key properties of 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 531.49 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,2-difluoropiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 167085146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).