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

C34H37F2N5O4 — CID 67959729

IUPACtert-butyl (8R)-8-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](Oc2cncc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIInChI=1S/C34H37F2N5O4/c1-33(2,3)45-32(42)40-15-14-34(12-13-34)27(20-40)44-28-19-37-18-25(38-28)31-22-17-21(30-23(35)7-6-8-24(30)36)10-11-26(22)41(39-31)29-9-4-5-16-43-29/h6-8,10-11,17-19,27,29H,4-5,9,12-16,20H2,1-3H3/t27-,29?/m0/s1
InChIKeyJFIKKPNMWKJECX-BVOOQYFDSA-N
MW617.70 g/mol
LogP7.31
Rot. Bonds5

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

tert-butyl (8R)-8-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 67959729) has the molecular formula C34H37F2N5O4 and a molecular weight of 617.70 g/mol. Its IUPAC name is tert-butyl (8R)-8-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R)-8-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID67959729
Molecular FormulaC34H37F2N5O4
Molecular Weight617.70 g/mol
Exact Mass617.28
IUPAC Nametert-butyl (8R)-8-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](Oc2cncc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIInChI=1S/C34H37F2N5O4/c1-33(2,3)45-32(42)40-15-14-34(12-13-34)27(20-40)44-28-19-37-18-25(38-28)31-22-17-21(30-23(35)7-6-8-24(30)36)10-11-26(22)41(39-31)29-9-4-5-16-43-29/h6-8,10-11,17-19,27,29H,4-5,9,12-16,20H2,1-3H3/t27-,29?/m0/s1
InChIKeyJFIKKPNMWKJECX-BVOOQYFDSA-N
XLogP7.31
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R)-8-[6-[5-(2,6-difluorophenyl)-1-(oxan-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-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (CID 67959729) is tert-butyl (8R)-8-[6-[5-(2,6-difluorophenyl)-1-(oxan-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-[5-(2,6-difluorophenyl)-1-(oxan-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-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](Oc2cncc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)n2)C1.
What is the InChIKey of tert-butyl (8R)-8-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is JFIKKPNMWKJECX-BVOOQYFDSA-N. The full InChI is InChI=1S/C34H37F2N5O4/c1-33(2,3)45-32(42)40-15-14-34(12-13-34)27(20-40)44-28-19-37-18-25(38-28)31-22-17-21(30-23(35)7-6-8-24(30)36)10-11-26(22)41(39-31)29-9-4-5-16-43-29/h6-8,10-11,17-19,27,29H,4-5,9,12-16,20H2,1-3H3/t27-,29?/m0/s1.
What are the key properties of tert-butyl (8R)-8-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl (8R)-8-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 617.70 g/mol, XLogP of 7.31, 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-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 67959729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).