4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione

C41H42FN9O3 — CID 159075155

IUPAC4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2C(=O)Cc3c(NCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cccc32)C(=O)C1
InChIInChI=1S/C41H42FN9O3/c42-28-6-1-5-27(23-28)33-10-4-17-49(33)40-15-14-38-44-26-36(51(38)46-40)32-8-3-11-39(45-32)48-21-19-47(20-22-48)18-16-43-31-7-2-9-34-30(31)25-41(54)50(34)35-13-12-29(52)24-37(35)53/h1-3,5-9,11,14-15,23,26,33,35,43H,4,10,12-13,16-22,24-25H2/t33-,35?/m1/s1
InChIKeyXEYKNYIYPASPCA-FFGQRACBSA-N
MW727.85 g/mol
LogP5.09
Rot. Bonds9

About 4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione

4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione (PubChem CID 159075155) has the molecular formula C41H42FN9O3 and a molecular weight of 727.85 g/mol. Its IUPAC name is 4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione
PubChem CID159075155
Molecular FormulaC41H42FN9O3
Molecular Weight727.85 g/mol
Exact Mass727.34
IUPAC Name4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2C(=O)Cc3c(NCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cccc32)C(=O)C1
InChIInChI=1S/C41H42FN9O3/c42-28-6-1-5-27(23-28)33-10-4-17-49(33)40-15-14-38-44-26-36(51(38)46-40)32-8-3-11-39(45-32)48-21-19-47(20-22-48)18-16-43-31-7-2-9-34-30(31)25-41(54)50(34)35-13-12-29(52)24-37(35)53/h1-3,5-9,11,14-15,23,26,33,35,43H,4,10,12-13,16-22,24-25H2/t33-,35?/m1/s1
InChIKeyXEYKNYIYPASPCA-FFGQRACBSA-N
XLogP5.09
TPSA119.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.85
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione (CID 159075155) is 4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione is O=C1CCC(N2C(=O)Cc3c(NCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cccc32)C(=O)C1.
What is the InChIKey of 4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione?
The InChIKey is XEYKNYIYPASPCA-FFGQRACBSA-N. The full InChI is InChI=1S/C41H42FN9O3/c42-28-6-1-5-27(23-28)33-10-4-17-49(33)40-15-14-38-44-26-36(51(38)46-40)32-8-3-11-39(45-32)48-21-19-47(20-22-48)18-16-43-31-7-2-9-34-30(31)25-41(54)50(34)35-13-12-29(52)24-37(35)53/h1-3,5-9,11,14-15,23,26,33,35,43H,4,10,12-13,16-22,24-25H2/t33-,35?/m1/s1.
What are the key properties of 4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione?
4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione has a molecular weight of 727.85 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-2-oxo-3H-indol-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159075155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).