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

C32H29FN8O7S — CID 166549537

IUPAC2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
SMILESCc1nn(CC(=O)Nc2ccc3c(F)c(N4CC(=O)NS4(=O)=O)c(O)cc3c2)c(C)c1-c1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1
InChIInChI=1S/C32H29FN8O7S/c1-15-28(17-4-6-21-23(11-17)39(3)37-30(21)22-8-9-25(43)35-32(22)46)16(2)40(36-15)13-26(44)34-19-5-7-20-18(10-19)12-24(42)31(29(20)33)41-14-27(45)38-49(41,47)48/h4-7,10-12,22,42H,8-9,13-14H2,1-3H3,(H,34,44)(H,38,45)(H,35,43,46)
InChIKeyRAXYPQHEUSMONM-UHFFFAOYSA-N
MW688.70 g/mol
LogP2.39
Rot. Bonds6

About 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-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]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (PubChem CID 166549537) has the molecular formula C32H29FN8O7S and a molecular weight of 688.70 g/mol. Its IUPAC name is 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-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]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
PubChem CID166549537
Molecular FormulaC32H29FN8O7S
Molecular Weight688.70 g/mol
Exact Mass688.19
IUPAC Name2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
SMILESCc1nn(CC(=O)Nc2ccc3c(F)c(N4CC(=O)NS4(=O)=O)c(O)cc3c2)c(C)c1-c1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1
InChIInChI=1S/C32H29FN8O7S/c1-15-28(17-4-6-21-23(11-17)39(3)37-30(21)22-8-9-25(43)35-32(22)46)16(2)40(36-15)13-26(44)34-19-5-7-20-18(10-19)12-24(42)31(29(20)33)41-14-27(45)38-49(41,47)48/h4-7,10-12,22,42H,8-9,13-14H2,1-3H3,(H,34,44)(H,38,45)(H,35,43,46)
InChIKeyRAXYPQHEUSMONM-UHFFFAOYSA-N
XLogP2.39
TPSA197.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.70
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-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]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (CID 166549537) is 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-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]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-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]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is Cc1nn(CC(=O)Nc2ccc3c(F)c(N4CC(=O)NS4(=O)=O)c(O)cc3c2)c(C)c1-c1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1.
What is the InChIKey of 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?
The InChIKey is RAXYPQHEUSMONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O7S/c1-15-28(17-4-6-21-23(11-17)39(3)37-30(21)22-8-9-25(43)35-32(22)46)16(2)40(36-15)13-26(44)34-19-5-7-20-18(10-19)12-24(42)31(29(20)33)41-14-27(45)38-49(41,47)48/h4-7,10-12,22,42H,8-9,13-14H2,1-3H3,(H,34,44)(H,38,45)(H,35,43,46).
What are the key properties of 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-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]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide has a molecular weight of 688.70 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpyrazol-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is sourced from PubChem (CID 166549537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).