5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole

C29H32F3N7O — CID 67378374

About 5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole

5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 67378374) has the molecular formula C29H32F3N7O and a molecular weight of 551.62 g/mol. Its IUPAC name is 5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole
• PubChem CID: 67378374
• Molecular Formula: C29H32F3N7O
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.26
• IUPAC Name: 5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole
• SMILES: Cc1cc(-c2nc(-c3ccc(C(C)(C)C(F)(F)F)cc3)no2)nn1Cc1ccc(N2CCN(C3CC3)CC2)nc1
• InChI: InChI=1S/C29H32F3N7O/c1-19-16-24(27-34-26(36-40-27)21-5-7-22(8-6-21)28(2,3)29(30,31)32)35-39(19)18-20-4-11-25(33-17-20)38-14-12-37(13-15-38)23-9-10-23/h4-8,11,16-17,23H,9-10,12-15,18H2,1-3H3
• InChIKey: OCUGHOFMZFTHSY-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 76.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole?

The IUPAC name of 5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole (CID 67378374) is 5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(C(C)(C)C(F)(F)F)cc3)no2)nn1Cc1ccc(N2CCN(C3CC3)CC2)nc1.

What is the InChIKey of 5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole?

The InChIKey is OCUGHOFMZFTHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O/c1-19-16-24(27-34-26(36-40-27)21-5-7-22(8-6-21)28(2,3)29(30,31)32)35-39(19)18-20-4-11-25(33-17-20)38-14-12-37(13-15-38)23-9-10-23/h4-8,11,16-17,23H,9-10,12-15,18H2,1-3H3.

What are the key properties of 5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole?

5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 551.62 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67378374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).