5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole

C31H28FN8O8S- — CID 156517864

About 5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole

5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole (PubChem CID 156517864) has the molecular formula C31H28FN8O8S- and a molecular weight of 691.68 g/mol. Its IUPAC name is 5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole.

Molecular Properties

• Compound Name: 5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole
• PubChem CID: 156517864
• Molecular Formula: C31H28FN8O8S-
• Molecular Weight: 691.68 g/mol
• Exact Mass: 691.17
• IUPAC Name: 5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3cnn(CCC(=O)Nc4ccc5c(F)c(N(CC(N)=O)S(=O)[O-])c(O)cc5c4)c3)cc21
• InChI: InChI=1S/C31H29FN8O8S/c1-37-23-11-16(2-5-21(23)40(31(37)46)22-6-7-26(43)36-30(22)45)18-13-34-38(14-18)9-8-27(44)35-19-3-4-20-17(10-19)12-24(41)29(28(20)32)39(49(47)48)15-25(33)42/h2-5,10-14,22,41H,6-9,15H2,1H3,(H2,33,42)(H,35,44)(H,47,48)(H,36,43,45)/p-1
• InChIKey: AHMVUYYTMMSSHM-UHFFFAOYSA-M
• XLogP: 1.29
• TPSA: 226.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.68
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole?

The IUPAC name of 5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole (CID 156517864) is 5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole.

What is the SMILES notation for 5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole?

The canonical SMILES for 5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3cnn(CCC(=O)Nc4ccc5c(F)c(N(CC(N)=O)S(=O)[O-])c(O)cc5c4)c3)cc21.

What is the InChIKey of 5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole?

The InChIKey is AHMVUYYTMMSSHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29FN8O8S/c1-37-23-11-16(2-5-21(23)40(31(37)46)22-6-7-26(43)36-30(22)45)18-13-34-38(14-18)9-8-27(44)35-19-3-4-20-17(10-19)12-24(41)29(28(20)32)39(49(47)48)15-25(33)42/h2-5,10-14,22,41H,6-9,15H2,1H3,(H2,33,42)(H,35,44)(H,47,48)(H,36,43,45)/p-1.

What are the key properties of 5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole?

5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole has a molecular weight of 691.68 g/mol, XLogP of 1.29, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-[[6-[(2-amino-2-oxoethyl)-sulfinatoamino]-5-fluoro-7-hydroxynaphthalen-2-yl]amino]-3-oxopropyl]pyrazol-4-yl]-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole is sourced from PubChem (CID 156517864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).