5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole

C25H28F2N6O3S — CID 88977338

About 5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 88977338) has the molecular formula C25H28F2N6O3S and a molecular weight of 530.60 g/mol. Its IUPAC name is 5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
• PubChem CID: 88977338
• Molecular Formula: C25H28F2N6O3S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.19
• IUPAC Name: 5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
• SMILES: C=S(N)(=O)c1cc(F)c(-c2c(C)nn3c(OC4CCC(c5nc(C(C)C)no5)CC4)ccnc23)cc1F
• InChI: InChI=1S/C25H28F2N6O3S/c1-13(2)23-30-25(36-32-23)15-5-7-16(8-6-15)35-21-9-10-29-24-22(14(3)31-33(21)24)17-11-19(27)20(12-18(17)26)37(4,28)34/h9-13,15-16H,4-8H2,1-3H3,(H2,28,34)
• InChIKey: JQLYLEVRWVXQLZ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 121.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 88977338) is 5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?

The canonical SMILES for 5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole is C=S(N)(=O)c1cc(F)c(-c2c(C)nn3c(OC4CCC(c5nc(C(C)C)no5)CC4)ccnc23)cc1F.

What is the InChIKey of 5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?

The InChIKey is JQLYLEVRWVXQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O3S/c1-13(2)23-30-25(36-32-23)15-5-7-16(8-6-15)35-21-9-10-29-24-22(14(3)31-33(21)24)17-11-19(27)20(12-18(17)26)37(4,28)34/h9-13,15-16H,4-8H2,1-3H3,(H2,28,34).

What are the key properties of 5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?

5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 530.60 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2,5-difluorophenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]oxycyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 88977338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).