N'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine

C21H20F3N7O2 — CID 46203077

IUPACN'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN)nc1
InChIInChI=1S/C21H20F3N7O2/c1-13-10-17(29-31(13)12-14-2-7-18(27-11-14)26-9-8-25)20-28-19(30-33-20)15-3-5-16(6-4-15)32-21(22,23)24/h2-7,10-11H,8-9,12,25H2,1H3,(H,26,27)
InChIKeyGXNPLHMPZMZDKE-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.62
Rot. Bonds8

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

N'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine (PubChem CID 46203077) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is N'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine
PubChem CID46203077
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC NameN'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN)nc1
InChIInChI=1S/C21H20F3N7O2/c1-13-10-17(29-31(13)12-14-2-7-18(27-11-14)26-9-8-25)20-28-19(30-33-20)15-3-5-16(6-4-15)32-21(22,23)24/h2-7,10-11H,8-9,12,25H2,1H3,(H,26,27)
InChIKeyGXNPLHMPZMZDKE-UHFFFAOYSA-N
XLogP3.62
TPSA116.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine?
The IUPAC name of N'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine (CID 46203077) is N'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine?
The canonical SMILES for N'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN)nc1.
What is the InChIKey of N'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine?
The InChIKey is GXNPLHMPZMZDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-13-10-17(29-31(13)12-14-2-7-18(27-11-14)26-9-8-25)20-28-19(30-33-20)15-3-5-16(6-4-15)32-21(22,23)24/h2-7,10-11H,8-9,12,25H2,1H3,(H,26,27).
What are the key properties of N'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine?
N'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine has a molecular weight of 459.43 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 46203077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).