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

C26H28F3N7O3 — CID 46202750

IUPAC5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-morpholin-4-ylpropyl)pyridin-2-amine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCCN2CCOCC2)nc1
InChIInChI=1S/C26H28F3N7O3/c1-18-15-22(25-32-24(34-39-25)20-4-6-21(7-5-20)38-26(27,28)29)33-36(18)17-19-3-8-23(31-16-19)30-9-2-10-35-11-13-37-14-12-35/h3-8,15-16H,2,9-14,17H2,1H3,(H,30,31)
InChIKeyJLSNSBBICOLQMP-UHFFFAOYSA-N
MW543.55 g/mol
LogP4.38
Rot. Bonds10

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

5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-morpholin-4-ylpropyl)pyridin-2-amine (PubChem CID 46202750) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 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-morpholin-4-ylpropyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-morpholin-4-ylpropyl)pyridin-2-amine
PubChem CID46202750
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-morpholin-4-ylpropyl)pyridin-2-amine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCCN2CCOCC2)nc1
InChIInChI=1S/C26H28F3N7O3/c1-18-15-22(25-32-24(34-39-25)20-4-6-21(7-5-20)38-26(27,28)29)33-36(18)17-19-3-8-23(31-16-19)30-9-2-10-35-11-13-37-14-12-35/h3-8,15-16H,2,9-14,17H2,1H3,(H,30,31)
InChIKeyJLSNSBBICOLQMP-UHFFFAOYSA-N
XLogP4.38
TPSA103.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-morpholin-4-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-morpholin-4-ylpropyl)pyridin-2-amine (CID 46202750) is 5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-morpholin-4-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-morpholin-4-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-morpholin-4-ylpropyl)pyridin-2-amine is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCCN2CCOCC2)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-morpholin-4-ylpropyl)pyridin-2-amine?
The InChIKey is JLSNSBBICOLQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-18-15-22(25-32-24(34-39-25)20-4-6-21(7-5-20)38-26(27,28)29)33-36(18)17-19-3-8-23(31-16-19)30-9-2-10-35-11-13-37-14-12-35/h3-8,15-16H,2,9-14,17H2,1H3,(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-morpholin-4-ylpropyl)pyridin-2-amine?
5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-morpholin-4-ylpropyl)pyridin-2-amine has a molecular weight of 543.55 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-morpholin-4-ylpropyl)pyridin-2-amine is sourced from PubChem (CID 46202750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).