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

C21H22F3N5O — CID 67959792

IUPAC3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-1H-indazole
SMILESCC(c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1)C(F)(F)F
InChIInChI=1S/C21H22F3N5O/c1-12(21(22,23)24)13-2-3-15-14(8-13)19(29-28-15)16-9-26-11-18(27-16)30-17-10-25-7-6-20(17)4-5-20/h2-3,8-9,11-12,17,25H,4-7,10H2,1H3,(H,28,29)/t12?,17-/m0/s1
InChIKeyRENOBFLURSXNEV-TYJDENFWSA-N
MW417.44 g/mol
LogP4.21
Rot. Bonds4

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

3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-1H-indazole (PubChem CID 67959792) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-1H-indazole.

Molecular Properties

Compound Name3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-1H-indazole
PubChem CID67959792
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-1H-indazole
SMILESCC(c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1)C(F)(F)F
InChIInChI=1S/C21H22F3N5O/c1-12(21(22,23)24)13-2-3-15-14(8-13)19(29-28-15)16-9-26-11-18(27-16)30-17-10-25-7-6-20(17)4-5-20/h2-3,8-9,11-12,17,25H,4-7,10H2,1H3,(H,28,29)/t12?,17-/m0/s1
InChIKeyRENOBFLURSXNEV-TYJDENFWSA-N
XLogP4.21
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(1,1,1-trifluoropropan-2-yl)-1H-indazole?
The IUPAC name of 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-1H-indazole (CID 67959792) is 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-1H-indazole.
What is the SMILES notation for 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-1H-indazole?
The canonical SMILES for 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-1H-indazole is CC(c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1)C(F)(F)F.
What is the InChIKey of 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-1H-indazole?
The InChIKey is RENOBFLURSXNEV-TYJDENFWSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-12(21(22,23)24)13-2-3-15-14(8-13)19(29-28-15)16-9-26-11-18(27-16)30-17-10-25-7-6-20(17)4-5-20/h2-3,8-9,11-12,17,25H,4-7,10H2,1H3,(H,28,29)/t12?,17-/m0/s1.
What are the key properties of 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-1H-indazole?
3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-1H-indazole has a molecular weight of 417.44 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-(1,1,1-trifluoropropan-2-yl)-1H-indazole is sourced from PubChem (CID 67959792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).