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

C41H44FN11O3 — CID 146411149

IUPAC3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c21
InChIInChI=1S/C41H44FN11O3/c1-48-39-30(10-3-11-32(39)52(41(48)56)33-14-17-38(54)46-40(33)55)43-18-6-19-49-21-23-50(24-22-49)36-13-4-9-29(45-36)34-26-44-35-15-16-37(47-53(34)35)51-20-5-12-31(51)27-7-2-8-28(42)25-27/h2-4,7-11,13,15-16,25-26,31,33,43H,5-6,12,14,17-24H2,1H3,(H,46,54,55)/t31-,33?/m1/s1
InChIKeyLRRDOJXHOJIGMD-GWLFDFPQSA-N
MW757.88 g/mol
LogP4.53
Rot. Bonds10

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

3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 146411149) has the molecular formula C41H44FN11O3 and a molecular weight of 757.88 g/mol. Its IUPAC name is 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID146411149
Molecular FormulaC41H44FN11O3
Molecular Weight757.88 g/mol
Exact Mass757.36
IUPAC Name3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c21
InChIInChI=1S/C41H44FN11O3/c1-48-39-30(10-3-11-32(39)52(41(48)56)33-14-17-38(54)46-40(33)55)43-18-6-19-49-21-23-50(24-22-49)36-13-4-9-29(45-36)34-26-44-35-15-16-37(47-53(34)35)51-20-5-12-31(51)27-7-2-8-28(42)25-27/h2-4,7-11,13,15-16,25-26,31,33,43H,5-6,12,14,17-24H2,1H3,(H,46,54,55)/t31-,33?/m1/s1
InChIKeyLRRDOJXHOJIGMD-GWLFDFPQSA-N
XLogP4.53
TPSA137.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.88
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 146411149) is 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c21.
What is the InChIKey of 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is LRRDOJXHOJIGMD-GWLFDFPQSA-N. The full InChI is InChI=1S/C41H44FN11O3/c1-48-39-30(10-3-11-32(39)52(41(48)56)33-14-17-38(54)46-40(33)55)43-18-6-19-49-21-23-50(24-22-49)36-13-4-9-29(45-36)34-26-44-35-15-16-37(47-53(34)35)51-20-5-12-31(51)27-7-2-8-28(42)25-27/h2-4,7-11,13,15-16,25-26,31,33,43H,5-6,12,14,17-24H2,1H3,(H,46,54,55)/t31-,33?/m1/s1.
What are the key properties of 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 757.88 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 146411149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).