N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide

C23H22F3N3O2 — CID 170209422

IUPACN-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide
SMILESCCC12CC(NC(=O)c3cccc4cnn(Cc5ccc(OC(F)(F)F)cc5)c34)(C1)C2
InChIInChI=1S/C23H22F3N3O2/c1-2-21-12-22(13-21,14-21)28-20(30)18-5-3-4-16-10-27-29(19(16)18)11-15-6-8-17(9-7-15)31-23(24,25)26/h3-10H,2,11-14H2,1H3,(H,28,30)
InChIKeyJTOWAXWHWQLQID-UHFFFAOYSA-N
MW429.44 g/mol
LogP5.05
Rot. Bonds6

About N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide

N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide (PubChem CID 170209422) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide
PubChem CID170209422
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC NameN-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide
SMILESCCC12CC(NC(=O)c3cccc4cnn(Cc5ccc(OC(F)(F)F)cc5)c34)(C1)C2
InChIInChI=1S/C23H22F3N3O2/c1-2-21-12-22(13-21,14-21)28-20(30)18-5-3-4-16-10-27-29(19(16)18)11-15-6-8-17(9-7-15)31-23(24,25)26/h3-10H,2,11-14H2,1H3,(H,28,30)
InChIKeyJTOWAXWHWQLQID-UHFFFAOYSA-N
XLogP5.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide?
The IUPAC name of N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide (CID 170209422) is N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide.
What is the SMILES notation for N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide?
The canonical SMILES for N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide is CCC12CC(NC(=O)c3cccc4cnn(Cc5ccc(OC(F)(F)F)cc5)c34)(C1)C2.
What is the InChIKey of N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide?
The InChIKey is JTOWAXWHWQLQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-2-21-12-22(13-21,14-21)28-20(30)18-5-3-4-16-10-27-29(19(16)18)11-15-6-8-17(9-7-15)31-23(24,25)26/h3-10H,2,11-14H2,1H3,(H,28,30).
What are the key properties of N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide?
N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxamide is sourced from PubChem (CID 170209422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).