(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone

C16H17F3N4O2 — CID 11617323

IUPAC(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone
SMILESCN1C2CCC1CN(C(=O)c1n[nH]c3ccc(OC(F)(F)F)cc13)C2
InChIInChI=1S/C16H17F3N4O2/c1-22-9-2-3-10(22)8-23(7-9)15(24)14-12-6-11(25-16(17,18)19)4-5-13(12)20-21-14/h4-6,9-10H,2-3,7-8H2,1H3,(H,20,21)
InChIKeyAKDXHIHVFIEWAS-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.38
Rot. Bonds2

About (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone

(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone (PubChem CID 11617323) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone.

Molecular Properties

Compound Name(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone
PubChem CID11617323
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone
SMILESCN1C2CCC1CN(C(=O)c1n[nH]c3ccc(OC(F)(F)F)cc13)C2
InChIInChI=1S/C16H17F3N4O2/c1-22-9-2-3-10(22)8-23(7-9)15(24)14-12-6-11(25-16(17,18)19)4-5-13(12)20-21-14/h4-6,9-10H,2-3,7-8H2,1H3,(H,20,21)
InChIKeyAKDXHIHVFIEWAS-UHFFFAOYSA-N
XLogP2.38
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone?
The IUPAC name of (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone (CID 11617323) is (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone.
What is the SMILES notation for (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone?
The canonical SMILES for (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone is CN1C2CCC1CN(C(=O)c1n[nH]c3ccc(OC(F)(F)F)cc13)C2.
What is the InChIKey of (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone?
The InChIKey is AKDXHIHVFIEWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-22-9-2-3-10(22)8-23(7-9)15(24)14-12-6-11(25-16(17,18)19)4-5-13(12)20-21-14/h4-6,9-10H,2-3,7-8H2,1H3,(H,20,21).
What are the key properties of (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone?
(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone has a molecular weight of 354.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone is sourced from PubChem (CID 11617323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).