tert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate

C24H32F2N4O4 — CID 167309008

IUPACtert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate
SMILESCn1nc(C2CCC(O)NC2=O)c2ccc(C3CCN(CC(=O)OC(C)(C)C)CC3(F)F)cc21
InChIInChI=1S/C24H32F2N4O4/c1-23(2,3)34-20(32)12-30-10-9-17(24(25,26)13-30)14-5-6-15-18(11-14)29(4)28-21(15)16-7-8-19(31)27-22(16)33/h5-6,11,16-17,19,31H,7-10,12-13H2,1-4H3,(H,27,33)
InChIKeyKGZLNZIFKPJHPM-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate

tert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate (PubChem CID 167309008) has the molecular formula C24H32F2N4O4 and a molecular weight of 478.54 g/mol. Its IUPAC name is tert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate
PubChem CID167309008
Molecular FormulaC24H32F2N4O4
Molecular Weight478.54 g/mol
Exact Mass478.24
IUPAC Nametert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate
SMILESCn1nc(C2CCC(O)NC2=O)c2ccc(C3CCN(CC(=O)OC(C)(C)C)CC3(F)F)cc21
InChIInChI=1S/C24H32F2N4O4/c1-23(2,3)34-20(32)12-30-10-9-17(24(25,26)13-30)14-5-6-15-18(11-14)29(4)28-21(15)16-7-8-19(31)27-22(16)33/h5-6,11,16-17,19,31H,7-10,12-13H2,1-4H3,(H,27,33)
InChIKeyKGZLNZIFKPJHPM-UHFFFAOYSA-N
XLogP2.65
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate (CID 167309008) is tert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate is Cn1nc(C2CCC(O)NC2=O)c2ccc(C3CCN(CC(=O)OC(C)(C)C)CC3(F)F)cc21.
What is the InChIKey of tert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate?
The InChIKey is KGZLNZIFKPJHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N4O4/c1-23(2,3)34-20(32)12-30-10-9-17(24(25,26)13-30)14-5-6-15-18(11-14)29(4)28-21(15)16-7-8-19(31)27-22(16)33/h5-6,11,16-17,19,31H,7-10,12-13H2,1-4H3,(H,27,33).
What are the key properties of tert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate?
tert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate has a molecular weight of 478.54 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3,3-difluoro-4-[3-(6-hydroxy-2-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 167309008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).