5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

C45H44F3N9O7 — CID 175272800

About 5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 175272800) has the molecular formula C45H44F3N9O7 and a molecular weight of 879.90 g/mol. Its IUPAC name is 5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 175272800
• Molecular Formula: C45H44F3N9O7
• Molecular Weight: 879.90 g/mol
• Exact Mass: 879.33
• IUPAC Name: 5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)ccc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C43H43N9O5.C2HF3O2/c1-57-38-21-29(9-11-35(38)46-43-44-15-14-34(45-43)33-25-51(27-6-7-27)36-5-3-2-4-30(33)36)49-18-16-48(17-19-49)22-26-23-50(24-26)28-8-10-31-32(20-28)42(56)52(41(31)55)37-12-13-39(53)47-40(37)54;3-2(4,5)1(6)7/h2-5,8-11,14-15,20-21,25-27,37H,6-7,12-13,16-19,22-24H2,1H3,(H,44,45,46)(H,47,53,54);(H,6,7)
• InChIKey: VTGDGNIIWQOAFG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 182.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.90
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (CID 175272800) is 5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is COc1cc(N2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)ccc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

The InChIKey is VTGDGNIIWQOAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N9O5.C2HF3O2/c1-57-38-21-29(9-11-35(38)46-43-44-15-14-34(45-43)33-25-51(27-6-7-27)36-5-3-2-4-30(33)36)49-18-16-48(17-19-49)22-26-23-50(24-26)28-8-10-31-32(20-28)42(56)52(41(31)55)37-12-13-39(53)47-40(37)54;3-2(4,5)1(6)7/h2-5,8-11,14-15,20-21,25-27,37H,6-7,12-13,16-19,22-24H2,1H3,(H,44,45,46)(H,47,53,54);(H,6,7).

What are the key properties of 5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 879.90 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175272800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).