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

C26H28F3N7O2 — CID 46202751

About 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-pyrrolidin-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-pyrrolidin-1-ylpropyl)pyridin-2-amine (PubChem CID 46202751) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 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-pyrrolidin-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-pyrrolidin-1-ylpropyl)pyridin-2-amine
• PubChem CID: 46202751
• Molecular Formula: C26H28F3N7O2
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.23
• IUPAC Name: 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridin-2-amine
• SMILES: Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCCN2CCCC2)nc1
• InChI: InChI=1S/C26H28F3N7O2/c1-18-15-22(25-32-24(34-38-25)20-6-8-21(9-7-20)37-26(27,28)29)33-36(18)17-19-5-10-23(31-16-19)30-11-4-14-35-12-2-3-13-35/h5-10,15-16H,2-4,11-14,17H2,1H3,(H,30,31)
• InChIKey: AIXFQIRMMUUIKB-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 94.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	5.15
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-pyrrolidin-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-pyrrolidin-1-ylpropyl)pyridin-2-amine (CID 46202751) is 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylpropyl)pyridin-2-amine is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCCN2CCCC2)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-pyrrolidin-1-ylpropyl)pyridin-2-amine?

The InChIKey is AIXFQIRMMUUIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-18-15-22(25-32-24(34-38-25)20-6-8-21(9-7-20)37-26(27,28)29)33-36(18)17-19-5-10-23(31-16-19)30-11-4-14-35-12-2-3-13-35/h5-10,15-16H,2-4,11-14,17H2,1H3,(H,30,31).

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-pyrrolidin-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-pyrrolidin-1-ylpropyl)pyridin-2-amine has a molecular weight of 527.55 g/mol, XLogP of 5.15, 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-pyrrolidin-1-ylpropyl)pyridin-2-amine is sourced from PubChem (CID 46202751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).