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

C45H47FN10O5 — CID 162662408

IUPAC4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C1=O
InChIInChI=1S/C45H47FN10O5/c1-51-40(57)20-17-35(44(51)60)55-43(59)31-11-6-13-33(42(31)45(55)61)47-21-4-2-3-16-41(58)53-25-23-52(24-26-53)38-15-7-12-32(49-38)36-28-48-37-18-19-39(50-56(36)37)54-22-8-14-34(54)29-9-5-10-30(46)27-29/h5-7,9-13,15,18-19,27-28,34-35,47H,2-4,8,14,16-17,20-26H2,1H3/t34-,35?/m1/s1
InChIKeyOTBHAYAYGBSHCF-IFDNYZKCSA-N
MW826.93 g/mol
LogP5.34
Rot. Bonds12

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

4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 162662408) has the molecular formula C45H47FN10O5 and a molecular weight of 826.93 g/mol. Its IUPAC name is 4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID162662408
Molecular FormulaC45H47FN10O5
Molecular Weight826.93 g/mol
Exact Mass826.37
IUPAC Name4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C1=O
InChIInChI=1S/C45H47FN10O5/c1-51-40(57)20-17-35(44(51)60)55-43(59)31-11-6-13-33(42(31)45(55)61)47-21-4-2-3-16-41(58)53-25-23-52(24-26-53)38-15-7-12-32(49-38)36-28-48-37-18-19-39(50-56(36)37)54-22-8-14-34(54)29-9-5-10-30(46)27-29/h5-7,9-13,15,18-19,27-28,34-35,47H,2-4,8,14,16-17,20-26H2,1H3/t34-,35?/m1/s1
InChIKeyOTBHAYAYGBSHCF-IFDNYZKCSA-N
XLogP5.34
TPSA156.66 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.93
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 162662408) is 4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C1=O.
What is the InChIKey of 4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is OTBHAYAYGBSHCF-IFDNYZKCSA-N. The full InChI is InChI=1S/C45H47FN10O5/c1-51-40(57)20-17-35(44(51)60)55-43(59)31-11-6-13-33(42(31)45(55)61)47-21-4-2-3-16-41(58)53-25-23-52(24-26-53)38-15-7-12-32(49-38)36-28-48-37-18-19-39(50-56(36)37)54-22-8-14-34(54)29-9-5-10-30(46)27-29/h5-7,9-13,15,18-19,27-28,34-35,47H,2-4,8,14,16-17,20-26H2,1H3/t34-,35?/m1/s1.
What are the key properties of 4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 826.93 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 162662408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).