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

C25H26F3N5O3 — CID 22337659

IUPACmethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate
SMILESCOC(=O)n1ncc2c(NC(=O)NCc3ccc(N4C5CCCC4CC5)c(C(F)(F)F)c3)cccc21
InChIInChI=1S/C25H26F3N5O3/c1-36-24(35)33-21-7-3-6-20(18(21)14-30-33)31-23(34)29-13-15-8-11-22(19(12-15)25(26,27)28)32-16-4-2-5-17(32)10-9-16/h3,6-8,11-12,14,16-17H,2,4-5,9-10,13H2,1H3,(H2,29,31,34)
InChIKeyKRWWGORMNGUQTK-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.51
Rot. Bonds4

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

methyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate (PubChem CID 22337659) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is methyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate
PubChem CID22337659
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Namemethyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate
SMILESCOC(=O)n1ncc2c(NC(=O)NCc3ccc(N4C5CCCC4CC5)c(C(F)(F)F)c3)cccc21
InChIInChI=1S/C25H26F3N5O3/c1-36-24(35)33-21-7-3-6-20(18(21)14-30-33)31-23(34)29-13-15-8-11-22(19(12-15)25(26,27)28)32-16-4-2-5-17(32)10-9-16/h3,6-8,11-12,14,16-17H,2,4-5,9-10,13H2,1H3,(H2,29,31,34)
InChIKeyKRWWGORMNGUQTK-UHFFFAOYSA-N
XLogP5.51
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate with MolForge

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Related Compounds

CID 16749350
CID 16749350
CID 16747867
CID 16747867
CID 16747868
CID 16747868
CID 16748250
CID 16748250
CID 16748251
CID 16748251
CID 16748373
CID 16748373
CID 16748374
CID 16748374
CID 16749353
CID 16749353
CID 16749355
CID 16749355
CID 16749462
CID 16749462
CID 16749464
CID 16749464
CID 16749466
CID 16749466

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate?
The IUPAC name of methyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate (CID 22337659) is methyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate?
The canonical SMILES for methyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate is COC(=O)n1ncc2c(NC(=O)NCc3ccc(N4C5CCCC4CC5)c(C(F)(F)F)c3)cccc21.
What is the InChIKey of methyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate?
The InChIKey is KRWWGORMNGUQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-36-24(35)33-21-7-3-6-20(18(21)14-30-33)31-23(34)29-13-15-8-11-22(19(12-15)25(26,27)28)32-16-4-2-5-17(32)10-9-16/h3,6-8,11-12,14,16-17H,2,4-5,9-10,13H2,1H3,(H2,29,31,34).
What are the key properties of methyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate?
methyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate has a molecular weight of 501.51 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methylcarbamoylamino]indazole-1-carboxylate is sourced from PubChem (CID 22337659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).