tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate

C27H36F2N4O4 — CID 156508070

IUPACtert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C3(F)F)cc21
InChIInChI=1S/C27H36F2N4O4/c1-25(2,3)23-27(28,29)18(12-13-33(23)24(36)37-26(4,5)6)15-8-9-16-19(14-15)32(7)31-21(16)17-10-11-20(34)30-22(17)35/h8-9,14,17-18,23H,10-13H2,1-7H3,(H,30,34,35)
InChIKeyFPZNPGABBULLND-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.87
Rot. Bonds2

About tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 156508070) has the molecular formula C27H36F2N4O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID156508070
Molecular FormulaC27H36F2N4O4
Molecular Weight518.61 g/mol
Exact Mass518.27
IUPAC Nametert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C3(F)F)cc21
InChIInChI=1S/C27H36F2N4O4/c1-25(2,3)23-27(28,29)18(12-13-33(23)24(36)37-26(4,5)6)15-8-9-16-19(14-15)32(7)31-21(16)17-10-11-20(34)30-22(17)35/h8-9,14,17-18,23H,10-13H2,1-7H3,(H,30,34,35)
InChIKeyFPZNPGABBULLND-UHFFFAOYSA-N
XLogP4.87
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-methylpiperidine-1-carboxylate
CID 178017552
tert-butyl (2S,4S)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-methylpiperidine-1-carboxylate
CID 170617163
tert-butyl 4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate;ethane
CID 178160748
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypiperidine-1-carboxylate
CID 170321392
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
CID 170322178
tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 178161570
tert-butyl (3R)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carboxylate
CID 170629691
tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate
CID 172589989
tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]pyrazol-4-yl]piperidine-1-carboxylate
CID 178161503
tert-butyl 4-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]methyl]triazol-4-yl]piperidine-1-carboxylate
CID 178161301
2-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]azetidin-1-yl]acetic acid
CID 166168890
3-(1-methyl-6-piperidin-4-ylindazol-3-yl)piperidine-2,6-dione;hydrochloride
CID 170907583

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate (CID 156508070) is tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate is Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C3(F)F)cc21.
What is the InChIKey of tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is FPZNPGABBULLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N4O4/c1-25(2,3)23-27(28,29)18(12-13-33(23)24(36)37-26(4,5)6)15-8-9-16-19(14-15)32(7)31-21(16)17-10-11-20(34)30-22(17)35/h8-9,14,17-18,23H,10-13H2,1-7H3,(H,30,34,35).
What are the key properties of tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 156508070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).