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

C32H38F3N5O4 — CID 86709786

IUPACtert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-[1-(trifluoromethyl)cyclopropyl]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(C5(C(F)(F)F)CC5)cc34)n2)C1
InChIInChI=1S/C32H38F3N5O4/c1-29(2,3)44-28(41)39-14-13-30(9-10-30)24(19-39)43-25-18-36-17-22(37-25)27-21-16-20(31(11-12-31)32(33,34)35)7-8-23(21)40(38-27)26-6-4-5-15-42-26/h7-8,16-18,24,26H,4-6,9-15,19H2,1-3H3/t24-,26?/m0/s1
InChIKeyDSNJLYQKLKJGDO-QSAPEBAKSA-N
MW613.68 g/mol
LogP6.95
Rot. Bonds5

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

tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-[1-(trifluoromethyl)cyclopropyl]indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 86709786) has the molecular formula C32H38F3N5O4 and a molecular weight of 613.68 g/mol. Its IUPAC name is tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-[1-(trifluoromethyl)cyclopropyl]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-[1-(trifluoromethyl)cyclopropyl]indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID86709786
Molecular FormulaC32H38F3N5O4
Molecular Weight613.68 g/mol
Exact Mass613.29
IUPAC Nametert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-[1-(trifluoromethyl)cyclopropyl]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(C5(C(F)(F)F)CC5)cc34)n2)C1
InChIInChI=1S/C32H38F3N5O4/c1-29(2,3)44-28(41)39-14-13-30(9-10-30)24(19-39)43-25-18-36-17-22(37-25)27-21-16-20(31(11-12-31)32(33,34)35)7-8-23(21)40(38-27)26-6-4-5-15-42-26/h7-8,16-18,24,26H,4-6,9-15,19H2,1-3H3/t24-,26?/m0/s1
InChIKeyDSNJLYQKLKJGDO-QSAPEBAKSA-N
XLogP6.95
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-[1-(trifluoromethyl)cyclopropyl]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-[1-(oxan-2-yl)-5-[1-(trifluoromethyl)cyclopropyl]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-[1-(trifluoromethyl)cyclopropyl]indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (CID 86709786) is tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-[1-(trifluoromethyl)cyclopropyl]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-[1-(trifluoromethyl)cyclopropyl]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-[1-(trifluoromethyl)cyclopropyl]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(C5(C(F)(F)F)CC5)cc34)n2)C1.
What is the InChIKey of tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-[1-(trifluoromethyl)cyclopropyl]indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is DSNJLYQKLKJGDO-QSAPEBAKSA-N. The full InChI is InChI=1S/C32H38F3N5O4/c1-29(2,3)44-28(41)39-14-13-30(9-10-30)24(19-39)43-25-18-36-17-22(37-25)27-21-16-20(31(11-12-31)32(33,34)35)7-8-23(21)40(38-27)26-6-4-5-15-42-26/h7-8,16-18,24,26H,4-6,9-15,19H2,1-3H3/t24-,26?/m0/s1.
What are the key properties of tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-[1-(trifluoromethyl)cyclopropyl]indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-[1-(trifluoromethyl)cyclopropyl]indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 613.68 g/mol, XLogP of 6.95, 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-[1-(trifluoromethyl)cyclopropyl]indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 86709786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).