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

C20H22FN7O3 — CID 67154129

IUPAC[1-[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)c1noc(-c2c3cc(F)ccc3nn2CCn2ccnc2)n1
InChIInChI=1S/C20H22FN7O3/c1-20(2,3)16(23-19(29)30)17-24-18(31-26-17)15-13-10-12(21)4-5-14(13)25-28(15)9-8-27-7-6-22-11-27/h4-7,10-11,16,23H,8-9H2,1-3H3,(H,29,30)
InChIKeyAHQUNECDTSXNKE-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.48
Rot. Bonds6

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

[1-[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 67154129) has the molecular formula C20H22FN7O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is [1-[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid
PubChem CID67154129
Molecular FormulaC20H22FN7O3
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC Name[1-[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)c1noc(-c2c3cc(F)ccc3nn2CCn2ccnc2)n1
InChIInChI=1S/C20H22FN7O3/c1-20(2,3)16(23-19(29)30)17-24-18(31-26-17)15-13-10-12(21)4-5-14(13)25-28(15)9-8-27-7-6-22-11-27/h4-7,10-11,16,23H,8-9H2,1-3H3,(H,29,30)
InChIKeyAHQUNECDTSXNKE-UHFFFAOYSA-N
XLogP3.48
TPSA123.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid (CID 67154129) is [1-[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid is CC(C)(C)C(NC(=O)O)c1noc(-c2c3cc(F)ccc3nn2CCn2ccnc2)n1.
What is the InChIKey of [1-[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is AHQUNECDTSXNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O3/c1-20(2,3)16(23-19(29)30)17-24-18(31-26-17)15-13-10-12(21)4-5-14(13)25-28(15)9-8-27-7-6-22-11-27/h4-7,10-11,16,23H,8-9H2,1-3H3,(H,29,30).
What are the key properties of [1-[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid?
[1-[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 427.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[5-fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 67154129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).