3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione

C22H26F4N6O2 — CID 176558352

IUPAC3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)N(F)C2=O)c2cc(F)c(N3CCN(C4CCNCC4(F)F)CC3)cc21
InChIInChI=1S/C22H26F4N6O2/c1-29-16-11-17(30-6-8-31(9-7-30)18-4-5-27-12-22(18,24)25)15(23)10-14(16)20(28-29)13-2-3-19(33)32(26)21(13)34/h10-11,13,18,27H,2-9,12H2,1H3
InChIKeyKOMBADMYDOFMIV-UHFFFAOYSA-N
MW482.48 g/mol
LogP1.95
Rot. Bonds3

About 3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione

3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione (PubChem CID 176558352) has the molecular formula C22H26F4N6O2 and a molecular weight of 482.48 g/mol. Its IUPAC name is 3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione
PubChem CID176558352
Molecular FormulaC22H26F4N6O2
Molecular Weight482.48 g/mol
Exact Mass482.21
IUPAC Name3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)N(F)C2=O)c2cc(F)c(N3CCN(C4CCNCC4(F)F)CC3)cc21
InChIInChI=1S/C22H26F4N6O2/c1-29-16-11-17(30-6-8-31(9-7-30)18-4-5-27-12-22(18,24)25)15(23)10-14(16)20(28-29)13-2-3-19(33)32(26)21(13)34/h10-11,13,18,27H,2-9,12H2,1H3
InChIKeyKOMBADMYDOFMIV-UHFFFAOYSA-N
XLogP1.95
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde
CID 177144627
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
CID 170322178
3-[6-[(3,3-difluoropiperidin-4-yl)amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 169265599
3-(6-ethynyl-5-fluoro-1-methylindazol-3-yl)piperidine-2,6-dione
CID 176508925
4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione
CID 165010805
3-[6-(3,3-difluoropiperidin-4-yl)-1-ethylindazol-3-yl]piperidine-2,6-dione
CID 166549772
3-[5-fluoro-1-methyl-6-(1-propan-2-ylpiperidin-4-yl)indazol-3-yl]piperidine-2,6-dione
CID 170931692
3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione
CID 169120350
3-[6-[4-[difluoro(piperidin-4-yl)methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 178161716
3-(1-methyl-6-piperidin-4-ylindazol-3-yl)piperidine-2,6-dione;hydrochloride
CID 170907583
3-[1-methyl-6-[(3R)-pyrrolidin-3-yl]indazol-3-yl]piperidine-2,6-dione
CID 170321612
3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432425

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione?
The IUPAC name of 3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione (CID 176558352) is 3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione is Cn1nc(C2CCC(=O)N(F)C2=O)c2cc(F)c(N3CCN(C4CCNCC4(F)F)CC3)cc21.
What is the InChIKey of 3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione?
The InChIKey is KOMBADMYDOFMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N6O2/c1-29-16-11-17(30-6-8-31(9-7-30)18-4-5-27-12-22(18,24)25)15(23)10-14(16)20(28-29)13-2-3-19(33)32(26)21(13)34/h10-11,13,18,27H,2-9,12H2,1H3.
What are the key properties of 3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione?
3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione has a molecular weight of 482.48 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1-fluoropiperidine-2,6-dione is sourced from PubChem (CID 176558352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).