tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate

C31H36F3N5O4 — CID 67959857

IUPACtert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
SMILESC=C(c1ccc2c(c1)c(-c1cncc(O[C@H]3CN(C(=O)OC(C)(C)C)CCC34CC4)n1)nn2C1CCCCO1)C(F)(F)F
InChIInChI=1S/C31H36F3N5O4/c1-19(31(32,33)34)20-8-9-23-21(15-20)27(37-39(23)26-7-5-6-14-41-26)22-16-35-17-25(36-22)42-24-18-38(13-12-30(24)10-11-30)28(40)43-29(2,3)4/h8-9,15-17,24,26H,1,5-7,10-14,18H2,2-4H3/t24-,26?/m0/s1
InChIKeyOJHMGVUEKATYLY-QSAPEBAKSA-N
MW599.65 g/mol
LogP6.94
Rot. Bonds5

About tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 67959857) has the molecular formula C31H36F3N5O4 and a molecular weight of 599.65 g/mol. Its IUPAC name is tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID67959857
Molecular FormulaC31H36F3N5O4
Molecular Weight599.65 g/mol
Exact Mass599.27
IUPAC Nametert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
SMILESC=C(c1ccc2c(c1)c(-c1cncc(O[C@H]3CN(C(=O)OC(C)(C)C)CCC34CC4)n1)nn2C1CCCCO1)C(F)(F)F
InChIInChI=1S/C31H36F3N5O4/c1-19(31(32,33)34)20-8-9-23-21(15-20)27(37-39(23)26-7-5-6-14-41-26)22-16-35-17-25(36-22)42-24-18-38(13-12-30(24)10-11-30)28(40)43-29(2,3)4/h8-9,15-17,24,26H,1,5-7,10-14,18H2,2-4H3/t24-,26?/m0/s1
InChIKeyOJHMGVUEKATYLY-QSAPEBAKSA-N
XLogP6.94
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (CID 67959857) is tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is C=C(c1ccc2c(c1)c(-c1cncc(O[C@H]3CN(C(=O)OC(C)(C)C)CCC34CC4)n1)nn2C1CCCCO1)C(F)(F)F.
What is the InChIKey of tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is OJHMGVUEKATYLY-QSAPEBAKSA-N. The full InChI is InChI=1S/C31H36F3N5O4/c1-19(31(32,33)34)20-8-9-23-21(15-20)27(37-39(23)26-7-5-6-14-41-26)22-16-35-17-25(36-22)42-24-18-38(13-12-30(24)10-11-30)28(40)43-29(2,3)4/h8-9,15-17,24,26H,1,5-7,10-14,18H2,2-4H3/t24-,26?/m0/s1.
What are the key properties of tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 599.65 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-en-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 67959857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).