5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C50H51ClF2N8O7 — CID 167232688

About 5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 167232688) has the molecular formula C50H51ClF2N8O7 and a molecular weight of 949.46 g/mol. Its IUPAC name is 5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 167232688
• Molecular Formula: C50H51ClF2N8O7
• Molecular Weight: 949.46 g/mol
• Exact Mass: 948.35
• IUPAC Name: 5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(O)O)n(CCN3CCN(C4CN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c12
• InChI: InChI=1S/C50H51ClF2N8O7/c1-27-43(28(2)56(3)55-27)44-37(51)12-11-34-33(7-5-21-68-41-8-4-6-29-22-30(52)9-10-32(29)41)46(50(66)67)60(45(34)44)20-17-57-15-18-58(19-16-57)31-25-59(26-31)40-24-36-35(23-38(40)53)48(64)61(49(36)65)39-13-14-42(62)54-47(39)63/h4,6,8-12,22-24,31,39,50,66-67H,5,7,13-21,25-26H2,1-3H3,(H,54,62,63)
• InChIKey: AIJPVPJDAVFSHS-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 165.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.46
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 167232688) is 5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(O)O)n(CCN3CCN(C4CN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c12.

What is the InChIKey of 5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is AIJPVPJDAVFSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51ClF2N8O7/c1-27-43(28(2)56(3)55-27)44-37(51)12-11-34-33(7-5-21-68-41-8-4-6-29-22-30(52)9-10-32(29)41)46(50(66)67)60(45(34)44)20-17-57-15-18-58(19-16-57)31-25-59(26-31)40-24-36-35(23-38(40)53)48(64)61(49(36)65)39-13-14-42(62)54-47(39)63/h4,6,8-12,22-24,31,39,50,66-67H,5,7,13-21,25-26H2,1-3H3,(H,54,62,63).

What are the key properties of 5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 949.46 g/mol, XLogP of 5.65, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[2-[6-chloro-2-(dihydroxymethyl)-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 167232688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).