3-[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]piperidine-2,6-dione

C40H41FN10O3 — CID 146410440

IUPAC3-[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]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)Cc3c(NCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cccc32)C(=O)N1
InChIInChI=1S/C40H41FN10O3/c41-27-6-1-5-26(23-27)31-10-4-17-49(31)37-14-13-35-43-25-34(51(35)46-37)30-8-3-11-36(44-30)48-21-19-47(20-22-48)18-16-42-29-7-2-9-32-28(29)24-39(53)50(32)33-12-15-38(52)45-40(33)54/h1-3,5-9,11,13-14,23,25,31,33,42H,4,10,12,15-22,24H2,(H,45,52,54)/t31-,33?/m1/s1
InChIKeyGOWSNKGJVQVZAJ-GWLFDFPQSA-N
MW728.83 g/mol
LogP4.20
Rot. Bonds9

About 3-[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]piperidine-2,6-dione

3-[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]piperidine-2,6-dione (PubChem CID 146410440) has the molecular formula C40H41FN10O3 and a molecular weight of 728.83 g/mol. Its IUPAC name is 3-[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]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[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]piperidine-2,6-dione
PubChem CID146410440
Molecular FormulaC40H41FN10O3
Molecular Weight728.83 g/mol
Exact Mass728.33
IUPAC Name3-[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]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)Cc3c(NCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cccc32)C(=O)N1
InChIInChI=1S/C40H41FN10O3/c41-27-6-1-5-26(23-27)31-10-4-17-49(31)37-14-13-35-43-25-34(51(35)46-37)30-8-3-11-36(44-30)48-21-19-47(20-22-48)18-16-42-29-7-2-9-32-28(29)24-39(53)50(32)33-12-15-38(52)45-40(33)54/h1-3,5-9,11,13-14,23,25,31,33,42H,4,10,12,15-22,24H2,(H,45,52,54)/t31-,33?/m1/s1
InChIKeyGOWSNKGJVQVZAJ-GWLFDFPQSA-N
XLogP4.20
TPSA131.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.83
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[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]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]piperidine-2,6-dione?
The IUPAC name of 3-[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]piperidine-2,6-dione (CID 146410440) is 3-[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]piperidine-2,6-dione.
What is the SMILES notation for 3-[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]piperidine-2,6-dione?
The canonical SMILES for 3-[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]piperidine-2,6-dione is O=C1CCC(N2C(=O)Cc3c(NCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cccc32)C(=O)N1.
What is the InChIKey of 3-[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]piperidine-2,6-dione?
The InChIKey is GOWSNKGJVQVZAJ-GWLFDFPQSA-N. The full InChI is InChI=1S/C40H41FN10O3/c41-27-6-1-5-26(23-27)31-10-4-17-49(31)37-14-13-35-43-25-34(51(35)46-37)30-8-3-11-36(44-30)48-21-19-47(20-22-48)18-16-42-29-7-2-9-32-28(29)24-39(53)50(32)33-12-15-38(52)45-40(33)54/h1-3,5-9,11,13-14,23,25,31,33,42H,4,10,12,15-22,24H2,(H,45,52,54)/t31-,33?/m1/s1.
What are the key properties of 3-[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]piperidine-2,6-dione?
3-[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]piperidine-2,6-dione has a molecular weight of 728.83 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]piperidine-2,6-dione is sourced from PubChem (CID 146410440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).