3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C40H41FN10O3 — CID 146410374

IUPAC3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)n(CCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c3ccccc32)C(=O)N1
InChIInChI=1S/C40H41FN10O3/c41-28-8-3-7-27(25-28)30-12-5-19-48(30)37-16-15-35-42-26-34(51(35)45-37)29-9-4-13-36(43-29)47-23-21-46(22-24-47)18-6-20-49-31-10-1-2-11-32(31)50(40(49)54)33-14-17-38(52)44-39(33)53/h1-4,7-11,13,15-16,25-26,30,33H,5-6,12,14,17-24H2,(H,44,52,53)/t30-,33?/m1/s1
InChIKeyLJPVYBZEOSFELP-UEACTRMWSA-N
MW728.83 g/mol
LogP4.58
Rot. Bonds9

About 3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 146410374) has the molecular formula C40H41FN10O3 and a molecular weight of 728.83 g/mol. Its IUPAC name is 3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID146410374
Molecular FormulaC40H41FN10O3
Molecular Weight728.83 g/mol
Exact Mass728.33
IUPAC Name3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)n(CCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c3ccccc32)C(=O)N1
InChIInChI=1S/C40H41FN10O3/c41-28-8-3-7-27(25-28)30-12-5-19-48(30)37-16-15-35-42-26-34(51(35)45-37)29-9-4-13-36(43-29)47-23-21-46(22-24-47)18-6-20-49-31-10-1-2-11-32(31)50(40(49)54)33-14-17-38(52)44-39(33)53/h1-4,7-11,13,15-16,25-26,30,33H,5-6,12,14,17-24H2,(H,44,52,53)/t30-,33?/m1/s1
InChIKeyLJPVYBZEOSFELP-UEACTRMWSA-N
XLogP4.58
TPSA125.90 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 146410374) is 3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is O=C1CCC(n2c(=O)n(CCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c3ccccc32)C(=O)N1.
What is the InChIKey of 3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is LJPVYBZEOSFELP-UEACTRMWSA-N. The full InChI is InChI=1S/C40H41FN10O3/c41-28-8-3-7-27(25-28)30-12-5-19-48(30)37-16-15-35-42-26-34(51(35)45-37)29-9-4-13-36(43-29)47-23-21-46(22-24-47)18-6-20-49-31-10-1-2-11-32(31)50(40(49)54)33-14-17-38(52)44-39(33)53/h1-4,7-11,13,15-16,25-26,30,33H,5-6,12,14,17-24H2,(H,44,52,53)/t30-,33?/m1/s1.
What are the key properties of 3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 728.83 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 146410374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).