2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide

C22H25BrF3N5O3 — CID 155295591

IUPAC2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)C2(CN(C(=O)C3CCC4NNCC4C3)C2)c2c(Br)cccc21)NCC(F)(F)F
InChIInChI=1S/C22H25BrF3N5O3/c23-14-2-1-3-16-18(14)21(20(34)31(16)8-17(32)27-9-22(24,25)26)10-30(11-21)19(33)12-4-5-15-13(6-12)7-28-29-15/h1-3,12-13,15,28-29H,4-11H2,(H,27,32)
InChIKeyKOSNNYHLFFOURB-UHFFFAOYSA-N
MW544.37 g/mol
LogP1.45
Rot. Bonds4

About 2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 155295591) has the molecular formula C22H25BrF3N5O3 and a molecular weight of 544.37 g/mol. Its IUPAC name is 2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID155295591
Molecular FormulaC22H25BrF3N5O3
Molecular Weight544.37 g/mol
Exact Mass543.11
IUPAC Name2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)C2(CN(C(=O)C3CCC4NNCC4C3)C2)c2c(Br)cccc21)NCC(F)(F)F
InChIInChI=1S/C22H25BrF3N5O3/c23-14-2-1-3-16-18(14)21(20(34)31(16)8-17(32)27-9-22(24,25)26)10-30(11-21)19(33)12-4-5-15-13(6-12)7-28-29-15/h1-3,12-13,15,28-29H,4-11H2,(H,27,32)
InChIKeyKOSNNYHLFFOURB-UHFFFAOYSA-N
XLogP1.45
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.37
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Related Compounds

2-(4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 130323517
1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one
CID 155295564
2-[1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[4,3-b]pyridine-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 155295549
2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 176975407
4-bromo-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one
CID 159092005
2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 130323628
2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 130323651
2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 130323550
methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate
CID 130323698
2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7043073
2-(4-chloroindol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 116623796
2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8593706

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 155295591) is 2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1C(=O)C2(CN(C(=O)C3CCC4NNCC4C3)C2)c2c(Br)cccc21)NCC(F)(F)F.
What is the InChIKey of 2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KOSNNYHLFFOURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrF3N5O3/c23-14-2-1-3-16-18(14)21(20(34)31(16)8-17(32)27-9-22(24,25)26)10-30(11-21)19(33)12-4-5-15-13(6-12)7-28-29-15/h1-3,12-13,15,28-29H,4-11H2,(H,27,32).
What are the key properties of 2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 544.37 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 155295591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).