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]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C40H42FN11O3 — CID 146410897

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]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c21
InChIInChI=1S/C40H42FN11O3/c1-47-38-29(9-3-10-31(38)51(40(47)55)32-13-16-37(53)45-39(32)54)42-17-19-48-20-22-49(23-21-48)35-12-4-8-28(44-35)33-25-43-34-14-15-36(46-52(33)34)50-18-5-11-30(50)26-6-2-7-27(41)24-26/h2-4,6-10,12,14-15,24-25,30,32,42H,5,11,13,16-23H2,1H3,(H,45,53,54)/t30-,32?/m1/s1
InChIKeyNSMRMYPXTNPQPM-VETVTEPKSA-N
MW743.85 g/mol
LogP4.14
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]-3-methyl-2-oxobenzimidazol-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]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 146410897) has the molecular formula C40H42FN11O3 and a molecular weight of 743.85 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]-3-methyl-2-oxobenzimidazol-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]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID146410897
Molecular FormulaC40H42FN11O3
Molecular Weight743.85 g/mol
Exact Mass743.35
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]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c21
InChIInChI=1S/C40H42FN11O3/c1-47-38-29(9-3-10-31(38)51(40(47)55)32-13-16-37(53)45-39(32)54)42-17-19-48-20-22-49(23-21-48)35-12-4-8-28(44-35)33-25-43-34-14-15-36(46-52(33)34)50-18-5-11-30(50)26-6-2-7-27(41)24-26/h2-4,6-10,12,14-15,24-25,30,32,42H,5,11,13,16-23H2,1H3,(H,45,53,54)/t30-,32?/m1/s1
InChIKeyNSMRMYPXTNPQPM-VETVTEPKSA-N
XLogP4.14
TPSA137.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.85
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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]-3-methyl-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-[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]-3-methyl-2-oxobenzimidazol-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]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 146410897) 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]-3-methyl-2-oxobenzimidazol-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]-3-methyl-2-oxobenzimidazol-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]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c21.
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]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is NSMRMYPXTNPQPM-VETVTEPKSA-N. The full InChI is InChI=1S/C40H42FN11O3/c1-47-38-29(9-3-10-31(38)51(40(47)55)32-13-16-37(53)45-39(32)54)42-17-19-48-20-22-49(23-21-48)35-12-4-8-28(44-35)33-25-43-34-14-15-36(46-52(33)34)50-18-5-11-30(50)26-6-2-7-27(41)24-26/h2-4,6-10,12,14-15,24-25,30,32,42H,5,11,13,16-23H2,1H3,(H,45,53,54)/t30-,32?/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]-3-methyl-2-oxobenzimidazol-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]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 743.85 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 13 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]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 146410897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).