[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate

C23H22F3N3O3 — CID 67069894

IUPAC[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate
SMILESCc1nn(OC(=O)C(F)(F)F)c2ccc(-c3ccc(OC4CN5CCC4CC5)cc3)cc12
InChIInChI=1S/C23H22F3N3O3/c1-14-19-12-17(4-7-20(19)29(27-14)32-22(30)23(24,25)26)15-2-5-18(6-3-15)31-21-13-28-10-8-16(21)9-11-28/h2-7,12,16,21H,8-11,13H2,1H3
InChIKeySAOBAPIPYQRRJW-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.00
Rot. Bonds4

About [5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate

[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67069894) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is [5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate
PubChem CID67069894
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate
SMILESCc1nn(OC(=O)C(F)(F)F)c2ccc(-c3ccc(OC4CN5CCC4CC5)cc3)cc12
InChIInChI=1S/C23H22F3N3O3/c1-14-19-12-17(4-7-20(19)29(27-14)32-22(30)23(24,25)26)15-2-5-18(6-3-15)31-21-13-28-10-8-16(21)9-11-28/h2-7,12,16,21H,8-11,13H2,1H3
InChIKeySAOBAPIPYQRRJW-UHFFFAOYSA-N
XLogP4.00
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate (CID 67069894) is [5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate is Cc1nn(OC(=O)C(F)(F)F)c2ccc(-c3ccc(OC4CN5CCC4CC5)cc3)cc12.
What is the InChIKey of [5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is SAOBAPIPYQRRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-14-19-12-17(4-7-20(19)29(27-14)32-22(30)23(24,25)26)15-2-5-18(6-3-15)31-21-13-28-10-8-16(21)9-11-28/h2-7,12,16,21H,8-11,13H2,1H3.
What are the key properties of [5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate?
[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 445.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-3-methylindazol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67069894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).