2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide

C39H36F3N7O7S — CID 156507311

IUPAC2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(OCc6ccccc6)cc5c4)CC3(F)F)cc21
InChIInChI=1S/C39H36F3N7O7S/c1-47-30-16-23(7-9-27(30)36(45-47)28-11-12-32(50)44-38(28)53)29-13-14-48(21-39(29,41)42)18-33(51)43-25-8-10-26-24(15-25)17-31(56-20-22-5-3-2-4-6-22)37(35(26)40)49-19-34(52)46-57(49,54)55/h2-10,15-17,28-29H,11-14,18-21H2,1H3,(H,43,51)(H,46,52)(H,44,50,53)
InChIKeyITRYSLSKESZOLU-UHFFFAOYSA-N
MW803.82 g/mol
LogP4.21
Rot. Bonds9

About 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide

2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (PubChem CID 156507311) has the molecular formula C39H36F3N7O7S and a molecular weight of 803.82 g/mol. Its IUPAC name is 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
PubChem CID156507311
Molecular FormulaC39H36F3N7O7S
Molecular Weight803.82 g/mol
Exact Mass803.23
IUPAC Name2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(OCc6ccccc6)cc5c4)CC3(F)F)cc21
InChIInChI=1S/C39H36F3N7O7S/c1-47-30-16-23(7-9-27(30)36(45-47)28-11-12-32(50)44-38(28)53)29-13-14-48(21-39(29,41)42)18-33(51)43-25-8-10-26-24(15-25)17-31(56-20-22-5-3-2-4-6-22)37(35(26)40)49-19-34(52)46-57(49,54)55/h2-10,15-17,28-29H,11-14,18-21H2,1H3,(H,43,51)(H,46,52)(H,44,50,53)
InChIKeyITRYSLSKESZOLU-UHFFFAOYSA-N
XLogP4.21
TPSA172.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.82
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?
The IUPAC name of 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (CID 156507311) is 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide.
What is the SMILES notation for 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?
The canonical SMILES for 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(OCc6ccccc6)cc5c4)CC3(F)F)cc21.
What is the InChIKey of 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?
The InChIKey is ITRYSLSKESZOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N7O7S/c1-47-30-16-23(7-9-27(30)36(45-47)28-11-12-32(50)44-38(28)53)29-13-14-48(21-39(29,41)42)18-33(51)43-25-8-10-26-24(15-25)17-31(56-20-22-5-3-2-4-6-22)37(35(26)40)49-19-34(52)46-57(49,54)55/h2-10,15-17,28-29H,11-14,18-21H2,1H3,(H,43,51)(H,46,52)(H,44,50,53).
What are the key properties of 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?
2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide has a molecular weight of 803.82 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is sourced from PubChem (CID 156507311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).