4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C22H25F6N7O3 — CID 175434847

About 4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 175434847) has the molecular formula C22H25F6N7O3 and a molecular weight of 549.48 g/mol. Its IUPAC name is 4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 175434847
• Molecular Formula: C22H25F6N7O3
• Molecular Weight: 549.48 g/mol
• Exact Mass: 549.19
• IUPAC Name: 4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: CC(COCCC(=O)N1CCN(c2ncc([C@@]3(F)CC3(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C22H25F6N7O3/c1-13(32-15-10-31-33-18(37)17(15)22(26,27)28)11-38-7-2-16(36)34-3-5-35(6-4-34)19-29-8-14(9-30-19)20(23)12-21(20,24)25/h8-10,13H,2-7,11-12H2,1H3,(H2,32,33,37)/t13?,20-/m0/s1
• InChIKey: YOKROJXRIFGHNT-JDOQCHFPSA-N
• XLogP: 2.34
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	2.34
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 4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 175434847) is 4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(COCCC(=O)N1CCN(c2ncc([C@@]3(F)CC3(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is YOKROJXRIFGHNT-JDOQCHFPSA-N. The full InChI is InChI=1S/C22H25F6N7O3/c1-13(32-15-10-31-33-18(37)17(15)22(26,27)28)11-38-7-2-16(36)34-3-5-35(6-4-34)19-29-8-14(9-30-19)20(23)12-21(20,24)25/h8-10,13H,2-7,11-12H2,1H3,(H2,32,33,37)/t13?,20-/m0/s1.

What are the key properties of 4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 549.48 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 175434847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).