1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C18H20ClF3N6O — CID 120859581

IUPAC1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1Cc1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C18H19F3N6O.ClH/c1-10-13(8-15-24-16(26-28-15)17(22)6-3-7-17)11(2)27(25-10)14-5-4-12(9-23-14)18(19,20)21;/h4-5,9H,3,6-8,22H2,1-2H3;1H
InChIKeyWHICCMXZMVGECU-UHFFFAOYSA-N
MW428.85 g/mol
LogP3.64
Rot. Bonds4

About 1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120859581) has the molecular formula C18H20ClF3N6O and a molecular weight of 428.85 g/mol. Its IUPAC name is 1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120859581
Molecular FormulaC18H20ClF3N6O
Molecular Weight428.85 g/mol
Exact Mass428.13
IUPAC Name1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1Cc1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C18H19F3N6O.ClH/c1-10-13(8-15-24-16(26-28-15)17(22)6-3-7-17)11(2)27(25-10)14-5-4-12(9-23-14)18(19,20)21;/h4-5,9H,3,6-8,22H2,1-2H3;1H
InChIKeyWHICCMXZMVGECU-UHFFFAOYSA-N
XLogP3.64
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120859581) is 1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1Cc1nc(C2(N)CCC2)no1.Cl.
What is the InChIKey of 1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is WHICCMXZMVGECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O.ClH/c1-10-13(8-15-24-16(26-28-15)17(22)6-3-7-17)11(2)27(25-10)14-5-4-12(9-23-14)18(19,20)21;/h4-5,9H,3,6-8,22H2,1-2H3;1H.
What are the key properties of 1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 428.85 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120859581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).