2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C26H23FN8O3 — CID 137049534

About 2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049534) has the molecular formula C26H23FN8O3 and a molecular weight of 514.52 g/mol. Its IUPAC name is 2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 137049534
• Molecular Formula: C26H23FN8O3
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.19
• IUPAC Name: 2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: Cc1c(C(=O)N2CCC3(CC2)CC3c2nnc(-c3cccc(F)c3)o2)cnn1-c1nn2cccc2c(=O)[nH]1
• InChI: InChI=1S/C26H23FN8O3/c1-15-18(14-28-35(15)25-29-21(36)20-6-3-9-34(20)32-25)24(37)33-10-7-26(8-11-33)13-19(26)23-31-30-22(38-23)16-4-2-5-17(27)12-16/h2-6,9,12,14,19H,7-8,10-11,13H2,1H3,(H,29,32,36)
• InChIKey: SKZGEOGGKUJIKS-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 127.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049534) is 2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC3(CC2)CC3c2nnc(-c3cccc(F)c3)o2)cnn1-c1nn2cccc2c(=O)[nH]1.

What is the InChIKey of 2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is SKZGEOGGKUJIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8O3/c1-15-18(14-28-35(15)25-29-21(36)20-6-3-9-34(20)32-25)24(37)33-10-7-26(8-11-33)13-19(26)23-31-30-22(38-23)16-4-2-5-17(27)12-16/h2-6,9,12,14,19H,7-8,10-11,13H2,1H3,(H,29,32,36).

What are the key properties of 2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 514.52 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).