3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C42H41FN8O7S — CID 156507478

IUPAC3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCn4cc(-c5ccc6cc(OCc7ccccc7)c(N7CC(=O)NS7(=O)=O)c(F)c6c5)cn4)CC3)cc21
InChIInChI=1S/C42H41FN8O7S/c1-47-35-20-29(9-10-33(35)51(42(47)55)34-11-12-37(52)45-41(34)54)27-13-15-48(16-14-27)17-18-49-23-31(22-44-49)28-7-8-30-21-36(58-25-26-5-3-2-4-6-26)40(39(43)32(30)19-28)50-24-38(53)46-59(50,56)57/h2-10,19-23,27,34H,11-18,24-25H2,1H3,(H,46,53)(H,45,52,54)
InChIKeyFUJVDHGBNFVLOO-UHFFFAOYSA-N
MW820.90 g/mol
LogP4.11
Rot. Bonds10

About 3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 156507478) has the molecular formula C42H41FN8O7S and a molecular weight of 820.90 g/mol. Its IUPAC name is 3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID156507478
Molecular FormulaC42H41FN8O7S
Molecular Weight820.90 g/mol
Exact Mass820.28
IUPAC Name3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCn4cc(-c5ccc6cc(OCc7ccccc7)c(N7CC(=O)NS7(=O)=O)c(F)c6c5)cn4)CC3)cc21
InChIInChI=1S/C42H41FN8O7S/c1-47-35-20-29(9-10-33(35)51(42(47)55)34-11-12-37(52)45-41(34)54)27-13-15-48(16-14-27)17-18-49-23-31(22-44-49)28-7-8-30-21-36(58-25-26-5-3-2-4-6-26)40(39(43)32(30)19-28)50-24-38(53)46-59(50,56)57/h2-10,19-23,27,34H,11-18,24-25H2,1H3,(H,46,53)(H,45,52,54)
InChIKeyFUJVDHGBNFVLOO-UHFFFAOYSA-N
XLogP4.11
TPSA169.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.90
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 156507478) is 3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCn4cc(-c5ccc6cc(OCc7ccccc7)c(N7CC(=O)NS7(=O)=O)c(F)c6c5)cn4)CC3)cc21.
What is the InChIKey of 3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is FUJVDHGBNFVLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41FN8O7S/c1-47-35-20-29(9-10-33(35)51(42(47)55)34-11-12-37(52)45-41(34)54)27-13-15-48(16-14-27)17-18-49-23-31(22-44-49)28-7-8-30-21-36(58-25-26-5-3-2-4-6-26)40(39(43)32(30)19-28)50-24-38(53)46-59(50,56)57/h2-10,19-23,27,34H,11-18,24-25H2,1H3,(H,46,53)(H,45,52,54).
What are the key properties of 3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 820.90 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[2-[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 156507478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).