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

C39H38FN7O7S — CID 156517925

IUPAC2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
SMILESCn1nc([C@H]2CCC(=O)NC2=O)c2ccc(N3CCC(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(OCc6ccccc6)cc5c4)CC3)cc21
InChIInChI=1S/C39H38FN7O7S/c1-45-31-20-27(8-10-29(31)37(43-45)30-11-12-33(48)42-39(30)51)46-15-13-23(14-16-46)17-34(49)41-26-7-9-28-25(18-26)19-32(54-22-24-5-3-2-4-6-24)38(36(28)40)47-21-35(50)44-55(47,52)53/h2-10,18-20,23,30H,11-17,21-22H2,1H3,(H,41,49)(H,44,50)(H,42,48,51)/t30-/m1/s1
InChIKeyJZDWSAQIDJMPLI-SSEXGKCCSA-N
MW767.84 g/mol
LogP4.39
Rot. Bonds9

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

2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (PubChem CID 156517925) has the molecular formula C39H38FN7O7S and a molecular weight of 767.84 g/mol. Its IUPAC name is 2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-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-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
PubChem CID156517925
Molecular FormulaC39H38FN7O7S
Molecular Weight767.84 g/mol
Exact Mass767.25
IUPAC Name2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
SMILESCn1nc([C@H]2CCC(=O)NC2=O)c2ccc(N3CCC(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(OCc6ccccc6)cc5c4)CC3)cc21
InChIInChI=1S/C39H38FN7O7S/c1-45-31-20-27(8-10-29(31)37(43-45)30-11-12-33(48)42-39(30)51)46-15-13-23(14-16-46)17-34(49)41-26-7-9-28-25(18-26)19-32(54-22-24-5-3-2-4-6-24)38(36(28)40)47-21-35(50)44-55(47,52)53/h2-10,18-20,23,30H,11-17,21-22H2,1H3,(H,41,49)(H,44,50)(H,42,48,51)/t30-/m1/s1
InChIKeyJZDWSAQIDJMPLI-SSEXGKCCSA-N
XLogP4.39
TPSA172.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.84
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-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-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (CID 156517925) is 2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-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-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-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-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is Cn1nc([C@H]2CCC(=O)NC2=O)c2ccc(N3CCC(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(OCc6ccccc6)cc5c4)CC3)cc21.
What is the InChIKey of 2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?
The InChIKey is JZDWSAQIDJMPLI-SSEXGKCCSA-N. The full InChI is InChI=1S/C39H38FN7O7S/c1-45-31-20-27(8-10-29(31)37(43-45)30-11-12-33(48)42-39(30)51)46-15-13-23(14-16-46)17-34(49)41-26-7-9-28-25(18-26)19-32(54-22-24-5-3-2-4-6-24)38(36(28)40)47-21-35(50)44-55(47,52)53/h2-10,18-20,23,30H,11-17,21-22H2,1H3,(H,41,49)(H,44,50)(H,42,48,51)/t30-/m1/s1.
What are the key properties of 2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?
2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-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 767.84 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-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 156517925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).