2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine

C23H23F3N6O3 — CID 46202421

IUPAC2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine
SMILESCOCCNCc1ccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2C)cn1
InChIInChI=1S/C23H23F3N6O3/c1-15-11-20(30-32(15)14-16-3-6-18(28-12-16)13-27-9-10-33-2)22-29-21(31-35-22)17-4-7-19(8-5-17)34-23(24,25)26/h3-8,11-12,27H,9-10,13-14H2,1-2H3
InChIKeyQBPOSYFIPMYQBZ-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.99
Rot. Bonds10

About 2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine

2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine (PubChem CID 46202421) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine
PubChem CID46202421
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine
SMILESCOCCNCc1ccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2C)cn1
InChIInChI=1S/C23H23F3N6O3/c1-15-11-20(30-32(15)14-16-3-6-18(28-12-16)13-27-9-10-33-2)22-29-21(31-35-22)17-4-7-19(8-5-17)34-23(24,25)26/h3-8,11-12,27H,9-10,13-14H2,1-2H3
InChIKeyQBPOSYFIPMYQBZ-UHFFFAOYSA-N
XLogP3.99
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine (CID 46202421) is 2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine is COCCNCc1ccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2C)cn1.
What is the InChIKey of 2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine?
The InChIKey is QBPOSYFIPMYQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-15-11-20(30-32(15)14-16-3-6-18(28-12-16)13-27-9-10-33-2)22-29-21(31-35-22)17-4-7-19(8-5-17)34-23(24,25)26/h3-8,11-12,27H,9-10,13-14H2,1-2H3.
What are the key properties of 2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine?
2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine has a molecular weight of 488.47 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 46202421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).