2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C24H21BrF3N5O3 — CID 130301895

IUPAC2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)NCC(F)(F)F
InChIInChI=1S/C24H21BrF3N5O3/c25-16-2-1-3-18-20(16)23(22(36)33(18)12-19(34)29-13-24(26,27)28)6-8-32(9-7-23)21(35)14-4-5-17-15(10-14)11-30-31-17/h1-5,10-11H,6-9,12-13H2,(H,29,34)(H,30,31)
InChIKeyRNVPFRGLCIOUHO-UHFFFAOYSA-N
MW564.36 g/mol
LogP3.52
Rot. Bonds4

About 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 130301895) has the molecular formula C24H21BrF3N5O3 and a molecular weight of 564.36 g/mol. Its IUPAC name is 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID130301895
Molecular FormulaC24H21BrF3N5O3
Molecular Weight564.36 g/mol
Exact Mass563.08
IUPAC Name2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)NCC(F)(F)F
InChIInChI=1S/C24H21BrF3N5O3/c25-16-2-1-3-18-20(16)23(22(36)33(18)12-19(34)29-13-24(26,27)28)6-8-32(9-7-23)21(35)14-4-5-17-15(10-14)11-30-31-17/h1-5,10-11H,6-9,12-13H2,(H,29,34)(H,30,31)
InChIKeyRNVPFRGLCIOUHO-UHFFFAOYSA-N
XLogP3.52
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-Dihydro-1'-(1H-indazol-5-ylcarbonyl)-1-(1-methylethyl)spiro(5H-indazole-5,4'-piperidin)-7(6H)-one
CID 52934178
2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301863
Ddr1-IN-4
CID 130301864
2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide
CID 134540391
1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 52933949
2-tert-butyl-1'-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 73292553
[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]-piperazin-1-ylmethanone
CID 118960075
1-ethyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 118723382
8-(7-methyl-1H-indazole-5-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-3-one
CID 145982863
1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
CID 67491752
US10239876, Example 162
CID 124185654
US10618897, Example 41
CID 130301862

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 130301895) is 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)NCC(F)(F)F.
What is the InChIKey of 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is RNVPFRGLCIOUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF3N5O3/c25-16-2-1-3-18-20(16)23(22(36)33(18)12-19(34)29-13-24(26,27)28)6-8-32(9-7-23)21(35)14-4-5-17-15(10-14)11-30-31-17/h1-5,10-11H,6-9,12-13H2,(H,29,34)(H,30,31).
What are the key properties of 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 564.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 130301895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).