5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine

C27H30F3N7O2 — CID 58561525

About 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine

5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine (PubChem CID 58561525) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine
• PubChem CID: 58561525
• Molecular Formula: C27H30F3N7O2
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.24
• IUPAC Name: 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine
• SMILES: Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCCN2CCCCC2)nc1
• InChI: InChI=1S/C27H30F3N7O2/c1-19-16-23(26-33-25(35-39-26)21-7-9-22(10-8-21)38-27(28,29)30)34-37(19)18-20-6-11-24(32-17-20)31-12-5-15-36-13-3-2-4-14-36/h6-11,16-17H,2-5,12-15,18H2,1H3,(H,31,32)
• InChIKey: JJULMJUZKMVKLL-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 94.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
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 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine?

The IUPAC name of 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine (CID 58561525) is 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine.

What is the SMILES notation for 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine?

The canonical SMILES for 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCCN2CCCCC2)nc1.

What is the InChIKey of 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine?

The InChIKey is JJULMJUZKMVKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-19-16-23(26-33-25(35-39-26)21-7-9-22(10-8-21)38-27(28,29)30)34-37(19)18-20-6-11-24(32-17-20)31-12-5-15-36-13-3-2-4-14-36/h6-11,16-17H,2-5,12-15,18H2,1H3,(H,31,32).

What are the key properties of 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine?

5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine has a molecular weight of 541.58 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-piperidin-1-ylpropyl)pyridin-2-amine is sourced from PubChem (CID 58561525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).