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

C26H22F3N7O2 — CID 70889973

IUPAC4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(NCCc2ccccn2)c1
InChIInChI=1S/C26H22F3N7O2/c1-17-14-22(25-33-24(35-38-25)19-5-7-21(8-6-19)37-26(27,28)29)34-36(17)16-18-9-12-31-23(15-18)32-13-10-20-4-2-3-11-30-20/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,31,32)
InChIKeyNBWAGLGVBHTAGY-UHFFFAOYSA-N
MW521.50 g/mol
LogP5.30
Rot. Bonds9

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

4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine (PubChem CID 70889973) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine
PubChem CID70889973
Molecular FormulaC26H22F3N7O2
Molecular Weight521.50 g/mol
Exact Mass521.18
IUPAC Name4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(NCCc2ccccn2)c1
InChIInChI=1S/C26H22F3N7O2/c1-17-14-22(25-33-24(35-38-25)19-5-7-21(8-6-19)37-26(27,28)29)34-36(17)16-18-9-12-31-23(15-18)32-13-10-20-4-2-3-11-30-20/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,31,32)
InChIKeyNBWAGLGVBHTAGY-UHFFFAOYSA-N
XLogP5.30
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine?
The IUPAC name of 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine (CID 70889973) is 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine.
What is the SMILES notation for 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine?
The canonical SMILES for 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(NCCc2ccccn2)c1.
What is the InChIKey of 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine?
The InChIKey is NBWAGLGVBHTAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c1-17-14-22(25-33-24(35-38-25)19-5-7-21(8-6-19)37-26(27,28)29)34-36(17)16-18-9-12-31-23(15-18)32-13-10-20-4-2-3-11-30-20/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,31,32).
What are the key properties of 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine?
4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine has a molecular weight of 521.50 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)pyridin-2-amine is sourced from PubChem (CID 70889973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).