4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile

C48H43F4N9O4 — CID 174171955

About 4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 174171955) has the molecular formula C48H43F4N9O4 and a molecular weight of 885.92 g/mol. Its IUPAC name is 4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 174171955
• Molecular Formula: C48H43F4N9O4
• Molecular Weight: 885.92 g/mol
• Exact Mass: 885.34
• IUPAC Name: 4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C=C1CCC(N2C(=O)c3c(n(C)c4cc(N5CCN(CC6CN(c7ccc(-c8ccc9c(c8)C(C)(C)C(=O)N9c8ccc(C#N)c(C(F)(F)F)c8)c(F)n7)C6)CC5)ccc34)C2=O)C(=O)N1
• InChI: InChI=1S/C48H43F4N9O4/c1-26-5-12-37(43(62)54-26)61-44(63)40-33-10-9-30(21-38(33)56(4)41(40)45(61)64)58-17-15-57(16-18-58)23-27-24-59(25-27)39-14-11-32(42(49)55-39)28-7-13-36-35(19-28)47(2,3)46(65)60(36)31-8-6-29(22-53)34(20-31)48(50,51)52/h6-11,13-14,19-21,27,37H,1,5,12,15-18,23-25H2,2-4H3,(H,54,62)
• InChIKey: ANYUEYWGLKSPBQ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 138.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.92
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 174171955) is 4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile is C=C1CCC(N2C(=O)c3c(n(C)c4cc(N5CCN(CC6CN(c7ccc(-c8ccc9c(c8)C(C)(C)C(=O)N9c8ccc(C#N)c(C(F)(F)F)c8)c(F)n7)C6)CC5)ccc34)C2=O)C(=O)N1.

What is the InChIKey of 4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is ANYUEYWGLKSPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43F4N9O4/c1-26-5-12-37(43(62)54-26)61-44(63)40-33-10-9-30(21-38(33)56(4)41(40)45(61)64)58-17-15-57(16-18-58)23-27-24-59(25-27)39-14-11-32(42(49)55-39)28-7-13-36-35(19-28)47(2,3)46(65)60(36)31-8-6-29(22-53)34(20-31)48(50,51)52/h6-11,13-14,19-21,27,37H,1,5,12,15-18,23-25H2,2-4H3,(H,54,62).

What are the key properties of 4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 885.92 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-fluoro-6-[3-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 174171955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).