tert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate

C28H32F3N5O3 — CID 22337677

IUPACtert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(NC(=O)NCc3ccc(N4C5CCCC4CC5)c(C(F)(F)F)c3)cccc21
InChIInChI=1S/C28H32F3N5O3/c1-27(2,3)39-26(38)36-23-9-5-8-22(20(23)16-33-36)34-25(37)32-15-17-10-13-24(21(14-17)28(29,30)31)35-18-6-4-7-19(35)12-11-18/h5,8-10,13-14,16,18-19H,4,6-7,11-12,15H2,1-3H3,(H2,32,34,37)
InChIKeyWPQMBEYGZQAJEF-UHFFFAOYSA-N
MW543.59 g/mol
LogP6.68
Rot. Bonds4

About tert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate

tert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate (PubChem CID 22337677) has the molecular formula C28H32F3N5O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is tert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate
PubChem CID22337677
Molecular FormulaC28H32F3N5O3
Molecular Weight543.59 g/mol
Exact Mass543.25
IUPAC Nametert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(NC(=O)NCc3ccc(N4C5CCCC4CC5)c(C(F)(F)F)c3)cccc21
InChIInChI=1S/C28H32F3N5O3/c1-27(2,3)39-26(38)36-23-9-5-8-22(20(23)16-33-36)34-25(37)32-15-17-10-13-24(21(14-17)28(29,30)31)35-18-6-4-7-19(35)12-11-18/h5,8-10,13-14,16,18-19H,4,6-7,11-12,15H2,1-3H3,(H2,32,34,37)
InChIKeyWPQMBEYGZQAJEF-UHFFFAOYSA-N
XLogP6.68
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate (CID 22337677) is tert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c(NC(=O)NCc3ccc(N4C5CCCC4CC5)c(C(F)(F)F)c3)cccc21.
What is the InChIKey of tert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate?
The InChIKey is WPQMBEYGZQAJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O3/c1-27(2,3)39-26(38)36-23-9-5-8-22(20(23)16-33-36)34-25(37)32-15-17-10-13-24(21(14-17)28(29,30)31)35-18-6-4-7-19(35)12-11-18/h5,8-10,13-14,16,18-19H,4,6-7,11-12,15H2,1-3H3,(H2,32,34,37).
What are the key properties of tert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate?
tert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate has a molecular weight of 543.59 g/mol, XLogP of 6.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate is sourced from PubChem (CID 22337677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).