formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone

C18H20F3N3O4 — CID 157099026

IUPACformic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
SMILESCN1CC2CC1CC2CC(=O)c1n[nH]c2ccc(OC(F)(F)F)cc12.O=CO
InChIInChI=1S/C17H18F3N3O2.CH2O2/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;2-1-3/h2-3,7,9-11H,4-6,8H2,1H3,(H,21,22);1H,(H,2,3)
InChIKeyAFNXLNAGLQYRIN-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.08
Rot. Bonds4

About formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone

formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone (PubChem CID 157099026) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone.

Molecular Properties

Compound Nameformic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
PubChem CID157099026
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Nameformic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
SMILESCN1CC2CC1CC2CC(=O)c1n[nH]c2ccc(OC(F)(F)F)cc12.O=CO
InChIInChI=1S/C17H18F3N3O2.CH2O2/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;2-1-3/h2-3,7,9-11H,4-6,8H2,1H3,(H,21,22);1H,(H,2,3)
InChIKeyAFNXLNAGLQYRIN-UHFFFAOYSA-N
XLogP3.08
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
CID 58357355
6-(difluoromethoxy)-N-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1H-indazole-3-carboxamide;formic acid
CID 158461276
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)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid
CID 69489401
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid
CID 158851396
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-ethynyl-1H-indazol-3-yl)ethanone;formic acid
CID 158359078
1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid
CID 11695936
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
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[5-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]ethanone;formic acid
CID 161315198
formic acid;N-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxamide
CID 161043962

Frequently Asked Questions

What is the IUPAC name of formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone?
The IUPAC name of formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone (CID 157099026) is formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone.
What is the SMILES notation for formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone?
The canonical SMILES for formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone is CN1CC2CC1CC2CC(=O)c1n[nH]c2ccc(OC(F)(F)F)cc12.O=CO.
What is the InChIKey of formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone?
The InChIKey is AFNXLNAGLQYRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2.CH2O2/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;2-1-3/h2-3,7,9-11H,4-6,8H2,1H3,(H,21,22);1H,(H,2,3).
What are the key properties of formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone?
formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone has a molecular weight of 399.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone is sourced from PubChem (CID 157099026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).