2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone

C17H18F3N3O2 — CID 58357355

IUPAC2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
SMILESCN1C[C@@H]2C[C@H]1C[C@H]2CC(=O)c1n[nH]c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C17H18F3N3O2/c1-23-8-10-5-11(23)4-9(10)6-15(24)16-13-7-12(25-17(18,19)20)2-3-14(13)21-22-16/h2-3,7,9-11H,4-6,8H2,1H3,(H,21,22)/t9-,10-,11+/m0/s1
InChIKeyHNUCVLQVZMANEL-GARJFASQSA-N
MW353.34 g/mol
LogP3.37
Rot. Bonds4

About 2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone

2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone (PubChem CID 58357355) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
PubChem CID58357355
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
SMILESCN1C[C@@H]2C[C@H]1C[C@H]2CC(=O)c1n[nH]c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C17H18F3N3O2/c1-23-8-10-5-11(23)4-9(10)6-15(24)16-13-7-12(25-17(18,19)20)2-3-14(13)21-22-16/h2-3,7,9-11H,4-6,8H2,1H3,(H,21,22)/t9-,10-,11+/m0/s1
InChIKeyHNUCVLQVZMANEL-GARJFASQSA-N
XLogP3.37
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone with MolForge

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Related Compounds

formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
CID 157099026
1-[6-(3,6-dihydro-2H-pyran-4-yl)-1H-indazol-3-yl]-2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)ethanone
CID 58357407
6-(difluoromethoxy)-N-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1H-indazole-3-carboxamide;formic acid
CID 158461276
3-methoxy-5-(trifluoromethoxy)-1H-indazole
CID 174707060
1-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-(trifluoromethoxy)indazole
CID 141138972
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-cyclopropyl-1H-indazol-3-yl)ethanone
CID 58416542
[6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid
CID 69489401
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
CID 58578103
1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone
CID 11596464
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone
CID 58416573
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid
CID 158851396
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate
CID 11667210

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone?
The IUPAC name of 2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone (CID 58357355) is 2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone.
What is the SMILES notation for 2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone?
The canonical SMILES for 2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone is CN1C[C@@H]2C[C@H]1C[C@H]2CC(=O)c1n[nH]c2ccc(OC(F)(F)F)cc12.
What is the InChIKey of 2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone?
The InChIKey is HNUCVLQVZMANEL-GARJFASQSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-23-8-10-5-11(23)4-9(10)6-15(24)16-13-7-12(25-17(18,19)20)2-3-14(13)21-22-16/h2-3,7,9-11H,4-6,8H2,1H3,(H,21,22)/t9-,10-,11+/m0/s1.
What are the key properties of 2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone?
2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone has a molecular weight of 353.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone is sourced from PubChem (CID 58357355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).