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

C39H39FN10O3 — CID 146410392

IUPAC3-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)n(CCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c3ccccc32)C(=O)N1
InChIInChI=1S/C39H39FN10O3/c40-27-7-3-6-26(24-27)29-11-5-17-47(29)36-15-14-34-41-25-33(50(34)44-36)28-8-4-12-35(42-28)46-21-18-45(19-22-46)20-23-48-30-9-1-2-10-31(30)49(39(48)53)32-13-16-37(51)43-38(32)52/h1-4,6-10,12,14-15,24-25,29,32H,5,11,13,16-23H2,(H,43,51,52)/t29-,32?/m1/s1
InChIKeyAUAIBIOTSHUPSY-UYEDPJPISA-N
MW714.81 g/mol
LogP4.19
Rot. Bonds8

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

3-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 146410392) has the molecular formula C39H39FN10O3 and a molecular weight of 714.81 g/mol. Its IUPAC name is 3-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID146410392
Molecular FormulaC39H39FN10O3
Molecular Weight714.81 g/mol
Exact Mass714.32
IUPAC Name3-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)n(CCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c3ccccc32)C(=O)N1
InChIInChI=1S/C39H39FN10O3/c40-27-7-3-6-26(24-27)29-11-5-17-47(29)36-15-14-34-41-25-33(50(34)44-36)28-8-4-12-35(42-28)46-21-18-45(19-22-46)20-23-48-30-9-1-2-10-31(30)49(39(48)53)32-13-16-37(51)43-38(32)52/h1-4,6-10,12,14-15,24-25,29,32H,5,11,13,16-23H2,(H,43,51,52)/t29-,32?/m1/s1
InChIKeyAUAIBIOTSHUPSY-UYEDPJPISA-N
XLogP4.19
TPSA125.90 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.81
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 146410392) is 3-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is O=C1CCC(n2c(=O)n(CCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c3ccccc32)C(=O)N1.
What is the InChIKey of 3-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is AUAIBIOTSHUPSY-UYEDPJPISA-N. The full InChI is InChI=1S/C39H39FN10O3/c40-27-7-3-6-26(24-27)29-11-5-17-47(29)36-15-14-34-41-25-33(50(34)44-36)28-8-4-12-35(42-28)46-21-18-45(19-22-46)20-23-48-30-9-1-2-10-31(30)49(39(48)53)32-13-16-37(51)43-38(32)52/h1-4,6-10,12,14-15,24-25,29,32H,5,11,13,16-23H2,(H,43,51,52)/t29-,32?/m1/s1.
What are the key properties of 3-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 714.81 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 146410392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).