tert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid

C20H22FN7O3 — CID 67154130

IUPACtert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1noc(-c2c3cc(F)ccc3nn2CCn2ccnc2)n1)C(=O)O
InChIInChI=1S/C20H22FN7O3/c1-20(2,3)27(19(29)30)11-16-23-18(31-25-16)17-14-10-13(21)4-5-15(14)24-28(17)9-8-26-7-6-22-12-26/h4-7,10,12H,8-9,11H2,1-3H3,(H,29,30)
InChIKeyDLGUDDOJCAUIDW-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid

tert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid (PubChem CID 67154130) has the molecular formula C20H22FN7O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is tert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid
PubChem CID67154130
Molecular FormulaC20H22FN7O3
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC Nametert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1noc(-c2c3cc(F)ccc3nn2CCn2ccnc2)n1)C(=O)O
InChIInChI=1S/C20H22FN7O3/c1-20(2,3)27(19(29)30)11-16-23-18(31-25-16)17-14-10-13(21)4-5-15(14)24-28(17)9-8-26-7-6-22-12-26/h4-7,10,12H,8-9,11H2,1-3H3,(H,29,30)
InChIKeyDLGUDDOJCAUIDW-UHFFFAOYSA-N
XLogP3.40
TPSA115.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid (CID 67154130) is tert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid is CC(C)(C)N(Cc1noc(-c2c3cc(F)ccc3nn2CCn2ccnc2)n1)C(=O)O.
What is the InChIKey of tert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid?
The InChIKey is DLGUDDOJCAUIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O3/c1-20(2,3)27(19(29)30)11-16-23-18(31-25-16)17-14-10-13(21)4-5-15(14)24-28(17)9-8-26-7-6-22-12-26/h4-7,10,12H,8-9,11H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid?
tert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid has a molecular weight of 427.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 67154130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).