3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid

C24H24F3N7O3 — CID 67959868

IUPAC3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid
SMILESCn1nccc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N7O.C2HF3O2/c1-29-18(4-8-25-29)14-2-3-16-15(10-14)21(28-27-16)17-11-24-13-20(26-17)30-19-12-23-9-7-22(19)5-6-22;3-2(4,5)1(6)7/h2-4,8,10-11,13,19,23H,5-7,9,12H2,1H3,(H,27,28);(H,6,7)/t19-;/m0./s1
InChIKeyXFHYMLVOAOETLK-FYZYNONXSA-N
MW515.50 g/mol
LogP3.57
Rot. Bonds4

About 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid

3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid (PubChem CID 67959868) has the molecular formula C24H24F3N7O3 and a molecular weight of 515.50 g/mol. Its IUPAC name is 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid
PubChem CID67959868
Molecular FormulaC24H24F3N7O3
Molecular Weight515.50 g/mol
Exact Mass515.19
IUPAC Name3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid
SMILESCn1nccc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N7O.C2HF3O2/c1-29-18(4-8-25-29)14-2-3-16-15(10-14)21(28-27-16)17-11-24-13-20(26-17)30-19-12-23-9-7-22(19)5-6-22;3-2(4,5)1(6)7/h2-4,8,10-11,13,19,23H,5-7,9,12H2,1H3,(H,27,28);(H,6,7)/t19-;/m0./s1
InChIKeyXFHYMLVOAOETLK-FYZYNONXSA-N
XLogP3.57
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid (CID 67959868) is 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid is Cn1nccc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid?
The InChIKey is XFHYMLVOAOETLK-FYZYNONXSA-N. The full InChI is InChI=1S/C22H23N7O.C2HF3O2/c1-29-18(4-8-25-29)14-2-3-16-15(10-14)21(28-27-16)17-11-24-13-20(26-17)30-19-12-23-9-7-22(19)5-6-22;3-2(4,5)1(6)7/h2-4,8,10-11,13,19,23H,5-7,9,12H2,1H3,(H,27,28);(H,6,7)/t19-;/m0./s1.
What are the key properties of 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid?
3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid has a molecular weight of 515.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2-methylpyrazol-3-yl)-1H-indazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67959868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).