3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C23H28F3N5O4 — CID 170313758

IUPAC3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCNC4(CCC4)C3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O2.C2HF3O2/c1-26-17-11-13(23-14-7-10-22-21(12-14)8-2-9-21)3-4-15(17)19(25-26)16-5-6-18(27)24-20(16)28;3-2(4,5)1(6)7/h3-4,11,14,16,22-23H,2,5-10,12H2,1H3,(H,24,27,28);(H,6,7)
InChIKeyIQMXHBLTWLHFLB-UHFFFAOYSA-N
MW495.50 g/mol
LogP2.81
Rot. Bonds3

About 3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 170313758) has the molecular formula C23H28F3N5O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is 3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID170313758
Molecular FormulaC23H28F3N5O4
Molecular Weight495.50 g/mol
Exact Mass495.21
IUPAC Name3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCNC4(CCC4)C3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O2.C2HF3O2/c1-26-17-11-13(23-14-7-10-22-21(12-14)8-2-9-21)3-4-15(17)19(25-26)16-5-6-18(27)24-20(16)28;3-2(4,5)1(6)7/h3-4,11,14,16,22-23H,2,5-10,12H2,1H3,(H,24,27,28);(H,6,7)
InChIKeyIQMXHBLTWLHFLB-UHFFFAOYSA-N
XLogP2.81
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 170313763
3-[6-[(3,3-difluoropiperidin-4-yl)amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 169265599
tert-butyl (3R)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carboxylate
CID 170629691
tert-butyl 8-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 170629792
3-[6-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 172587223
3-(1-methyl-6-propanoylindazol-3-yl)piperidine-2,6-dione
CID 167239159
3-[1-methyl-6-[8-(methylamino)-5-azaspiro[3.5]nonan-5-yl]indazol-3-yl]piperidine-2,6-dione
CID 169265697
3-[1-methyl-6-[3-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170322501
3-[1-methyl-6-[2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170321853
3-[1-methyl-6-[(3R)-pyrrolidin-3-yl]indazol-3-yl]piperidine-2,6-dione
CID 170321612
2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetic acid
CID 156507226
3-[1-methyl-6-[(3R)-piperidin-3-yl]indazol-3-yl]piperidine-2,6-dione
CID 170321838

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 170313758) is 3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCNC4(CCC4)C3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is IQMXHBLTWLHFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.C2HF3O2/c1-26-17-11-13(23-14-7-10-22-21(12-14)8-2-9-21)3-4-15(17)19(25-26)16-5-6-18(27)24-20(16)28;3-2(4,5)1(6)7/h3-4,11,14,16,22-23H,2,5-10,12H2,1H3,(H,24,27,28);(H,6,7).
What are the key properties of 3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 495.50 g/mol, XLogP of 2.81, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-azaspiro[3.5]nonan-8-ylamino)-1-methylindazol-3-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170313758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).