2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione

C40H37FN10O5 — CID 146410734

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C40H37FN10O5/c41-25-6-1-5-24(21-25)29-10-4-16-49(29)34-14-13-32-43-22-31(51(32)46-34)27-8-3-11-33(44-27)47-17-19-48(20-18-47)36(53)23-42-28-9-2-7-26-37(28)40(56)50(39(26)55)30-12-15-35(52)45-38(30)54/h1-3,5-9,11,13-14,21-22,29-30,42H,4,10,12,15-20,23H2,(H,45,52,54)/t29-,30?/m1/s1
InChIKeyFPRAOLVAUXBFAM-IDCGIGBZSA-N
MW756.80 g/mol
LogP3.43
Rot. Bonds8

About 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione (PubChem CID 146410734) has the molecular formula C40H37FN10O5 and a molecular weight of 756.80 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione
PubChem CID146410734
Molecular FormulaC40H37FN10O5
Molecular Weight756.80 g/mol
Exact Mass756.29
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C40H37FN10O5/c41-25-6-1-5-24(21-25)29-10-4-16-49(29)34-14-13-32-43-22-31(51(32)46-34)27-8-3-11-33(44-27)47-17-19-48(20-18-47)36(53)23-42-28-9-2-7-26-37(28)40(56)50(39(26)55)30-12-15-35(52)45-38(30)54/h1-3,5-9,11,13-14,21-22,29-30,42H,4,10,12,15-20,23H2,(H,45,52,54)/t29-,30?/m1/s1
InChIKeyFPRAOLVAUXBFAM-IDCGIGBZSA-N
XLogP3.43
TPSA165.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.80
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione (CID 146410734) is 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione?
The InChIKey is FPRAOLVAUXBFAM-IDCGIGBZSA-N. The full InChI is InChI=1S/C40H37FN10O5/c41-25-6-1-5-24(21-25)29-10-4-16-49(29)34-14-13-32-43-22-31(51(32)46-34)27-8-3-11-33(44-27)47-17-19-48(20-18-47)36(53)23-42-28-9-2-7-26-37(28)40(56)50(39(26)55)30-12-15-35(52)45-38(30)54/h1-3,5-9,11,13-14,21-22,29-30,42H,4,10,12,15-20,23H2,(H,45,52,54)/t29-,30?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione has a molecular weight of 756.80 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 146410734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).