(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C21H23F3N4O4 — CID 72703039

IUPAC(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCCCOC(F)(F)F)c2ccccc12
InChIInChI=1S/C21H23F3N4O4/c1-12(29)19-14-5-2-3-6-15(14)27(26-19)11-18(30)28-16-9-13(16)10-17(28)20(31)25-7-4-8-32-21(22,23)24/h2-3,5-6,13,16-17H,4,7-11H2,1H3,(H,25,31)/t13-,16-,17+/m1/s1
InChIKeyGIUAYYNYJGHSAU-XYPHTWIQSA-N
MW452.43 g/mol
LogP2.27
Rot. Bonds8

About (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72703039) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72703039
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCCCOC(F)(F)F)c2ccccc12
InChIInChI=1S/C21H23F3N4O4/c1-12(29)19-14-5-2-3-6-15(14)27(26-19)11-18(30)28-16-9-13(16)10-17(28)20(31)25-7-4-8-32-21(22,23)24/h2-3,5-6,13,16-17H,4,7-11H2,1H3,(H,25,31)/t13-,16-,17+/m1/s1
InChIKeyGIUAYYNYJGHSAU-XYPHTWIQSA-N
XLogP2.27
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
Adb-butinaca
CID 155907792
(3H)granisetron
CID 3510
AB-Chminaca
CID 44206133
Granisetron (JAN/USAN/INN)
CID 5284566
Amb-fubinaca
CID 119026173
AB-Pinaca
CID 71301472
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86567422
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602
methyl (1-(5-fluoropentyl)-1H-indazole-3-carbonyl)valinate
CID 119025812
Adb-fubinaca
CID 58124399
App-butinaca
CID 154735174

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72703039) is (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCCCOC(F)(F)F)c2ccccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is GIUAYYNYJGHSAU-XYPHTWIQSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-12(29)19-14-5-2-3-6-15(14)27(26-19)11-18(30)28-16-9-13(16)10-17(28)20(31)25-7-4-8-32-21(22,23)24/h2-3,5-6,13,16-17H,4,7-11H2,1H3,(H,25,31)/t13-,16-,17+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 452.43 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72703039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).