5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole

C26H29F2N5O2 — CID 62705646

About 5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole

5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 62705646) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole
• PubChem CID: 62705646
• Molecular Formula: C26H29F2N5O2
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.23
• IUPAC Name: 5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole
• SMILES: CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)CC(F)(F)CC3)n1
• InChI: InChI=1S/C26H29F2N5O2/c1-4-18-14-19(5-2)31-25(30-18)34-12-6-11-33-22-8-7-17(24-29-16(3)32-35-24)13-20(22)21-15-26(27,28)10-9-23(21)33/h7-8,13-14H,4-6,9-12,15H2,1-3H3
• InChIKey: OREBCCSZWORWLG-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 78.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole?

The IUPAC name of 5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole (CID 62705646) is 5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole?

The canonical SMILES for 5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole is CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)CC(F)(F)CC3)n1.

What is the InChIKey of 5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole?

The InChIKey is OREBCCSZWORWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-4-18-14-19(5-2)31-25(30-18)34-12-6-11-33-22-8-7-17(24-29-16(3)32-35-24)13-20(22)21-15-26(27,28)10-9-23(21)33/h7-8,13-14H,4-6,9-12,15H2,1-3H3.

What are the key properties of 5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole?

5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 481.55 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 62705646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).