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

C26H28F3N5O3 — CID 22337614

IUPACethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate
SMILESCCOC(=O)n1ncc2c(NC(=O)NCc3ccc(N4C5CCCC4CC5)c(C(F)(F)F)c3)cccc21
InChIInChI=1S/C26H28F3N5O3/c1-2-37-25(36)34-22-8-4-7-21(19(22)15-31-34)32-24(35)30-14-16-9-12-23(20(13-16)26(27,28)29)33-17-5-3-6-18(33)11-10-17/h4,7-9,12-13,15,17-18H,2-3,5-6,10-11,14H2,1H3,(H2,30,32,35)
InChIKeyQOAWBLZOMLUSBB-UHFFFAOYSA-N
MW515.54 g/mol
LogP5.90
Rot. Bonds5

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

ethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate (PubChem CID 22337614) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is ethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate
PubChem CID22337614
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC Nameethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate
SMILESCCOC(=O)n1ncc2c(NC(=O)NCc3ccc(N4C5CCCC4CC5)c(C(F)(F)F)c3)cccc21
InChIInChI=1S/C26H28F3N5O3/c1-2-37-25(36)34-22-8-4-7-21(19(22)15-31-34)32-24(35)30-14-16-9-12-23(20(13-16)26(27,28)29)33-17-5-3-6-18(33)11-10-17/h4,7-9,12-13,15,17-18H,2-3,5-6,10-11,14H2,1H3,(H2,30,32,35)
InChIKeyQOAWBLZOMLUSBB-UHFFFAOYSA-N
XLogP5.90
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate (CID 22337614) is ethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate is CCOC(=O)n1ncc2c(NC(=O)NCc3ccc(N4C5CCCC4CC5)c(C(F)(F)F)c3)cccc21.
What is the InChIKey of ethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate?
The InChIKey is QOAWBLZOMLUSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-2-37-25(36)34-22-8-4-7-21(19(22)15-31-34)32-24(35)30-14-16-9-12-23(20(13-16)26(27,28)29)33-17-5-3-6-18(33)11-10-17/h4,7-9,12-13,15,17-18H,2-3,5-6,10-11,14H2,1H3,(H2,30,32,35).
What are the key properties of ethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate?
ethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate has a molecular weight of 515.54 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate is sourced from PubChem (CID 22337614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).