(2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide

C29H27F3N6O5 — CID 118622135

About (2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide

(2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide (PubChem CID 118622135) has the molecular formula C29H27F3N6O5 and a molecular weight of 596.57 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide
• PubChem CID: 118622135
• Molecular Formula: C29H27F3N6O5
• Molecular Weight: 596.57 g/mol
• Exact Mass: 596.20
• IUPAC Name: (2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCn2ccc(NC(=O)[C@H](O)c3ccccc3)nc2=O)nn1
• InChI: InChI=1S/C29H27F3N6O5/c30-29(31,32)43-22-11-6-7-19(17-22)18-25(39)33-24-13-12-21(36-37-24)10-4-5-15-38-16-14-23(35-28(38)42)34-27(41)26(40)20-8-2-1-3-9-20/h1-3,6-9,11-14,16-17,26,40H,4-5,10,15,18H2,(H,33,37,39)(H,34,35,41,42)/t26-/m1/s1
• InChIKey: RUNDJDACMIAXQK-AREMUKBSSA-N
• XLogP: 3.81
• TPSA: 148.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.57
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
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 (2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide?

The IUPAC name of (2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide (CID 118622135) is (2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide.

What is the SMILES notation for (2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide?

The canonical SMILES for (2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCn2ccc(NC(=O)[C@H](O)c3ccccc3)nc2=O)nn1.

What is the InChIKey of (2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide?

The InChIKey is RUNDJDACMIAXQK-AREMUKBSSA-N. The full InChI is InChI=1S/C29H27F3N6O5/c30-29(31,32)43-22-11-6-7-19(17-22)18-25(39)33-24-13-12-21(36-37-24)10-4-5-15-38-16-14-23(35-28(38)42)34-27(41)26(40)20-8-2-1-3-9-20/h1-3,6-9,11-14,16-17,26,40H,4-5,10,15,18H2,(H,33,37,39)(H,34,35,41,42)/t26-/m1/s1.

What are the key properties of (2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide?

(2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide has a molecular weight of 596.57 g/mol, XLogP of 3.81, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide is sourced from PubChem (CID 118622135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).