3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione

C42H44FN9O4 — CID 146411137

IUPAC3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione
SMILESCC[C@@H]1C(=O)N(C2CCC(=O)NC2=O)c2cccc(OCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c21
InChIInChI=1S/C42H44FN9O4/c1-2-29-40-32(51(42(29)55)33-14-17-39(53)46-41(33)54)10-5-12-35(40)56-24-23-48-19-21-49(22-20-48)37-13-4-9-30(45-37)34-26-44-36-15-16-38(47-52(34)36)50-18-6-11-31(50)27-7-3-8-28(43)25-27/h3-5,7-10,12-13,15-16,25-26,29,31,33H,2,6,11,14,17-24H2,1H3,(H,46,53,54)/t29-,31+,33?/m0/s1
InChIKeyPCLNPHQNUYNEMZ-WFXIETQASA-N
MW757.87 g/mol
LogP5.12
Rot. Bonds10

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

3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione (PubChem CID 146411137) has the molecular formula C42H44FN9O4 and a molecular weight of 757.87 g/mol. Its IUPAC name is 3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione
PubChem CID146411137
Molecular FormulaC42H44FN9O4
Molecular Weight757.87 g/mol
Exact Mass757.35
IUPAC Name3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione
SMILESCC[C@@H]1C(=O)N(C2CCC(=O)NC2=O)c2cccc(OCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c21
InChIInChI=1S/C42H44FN9O4/c1-2-29-40-32(51(42(29)55)33-14-17-39(53)46-41(33)54)10-5-12-35(40)56-24-23-48-19-21-49(22-20-48)37-13-4-9-30(45-37)34-26-44-36-15-16-38(47-52(34)36)50-18-6-11-31(50)27-7-3-8-28(43)25-27/h3-5,7-10,12-13,15-16,25-26,29,31,33H,2,6,11,14,17-24H2,1H3,(H,46,53,54)/t29-,31+,33?/m0/s1
InChIKeyPCLNPHQNUYNEMZ-WFXIETQASA-N
XLogP5.12
TPSA128.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.87
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-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-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione (CID 146411137) is 3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione is CC[C@@H]1C(=O)N(C2CCC(=O)NC2=O)c2cccc(OCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c21.
What is the InChIKey of 3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione?
The InChIKey is PCLNPHQNUYNEMZ-WFXIETQASA-N. The full InChI is InChI=1S/C42H44FN9O4/c1-2-29-40-32(51(42(29)55)33-14-17-39(53)46-41(33)54)10-5-12-35(40)56-24-23-48-19-21-49(22-20-48)37-13-4-9-30(45-37)34-26-44-36-15-16-38(47-52(34)36)50-18-6-11-31(50)27-7-3-8-28(43)25-27/h3-5,7-10,12-13,15-16,25-26,29,31,33H,2,6,11,14,17-24H2,1H3,(H,46,53,54)/t29-,31+,33?/m0/s1.
What are the key properties of 3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione?
3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione has a molecular weight of 757.87 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-ethyl-4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-2-oxo-3H-indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 146411137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).