3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C37H34FN9O3 — CID 146411053

IUPAC3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NC4CN(c5cccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)n5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C37H34FN9O3/c38-24-5-1-4-22(16-24)29-7-3-15-45(29)34-13-12-32-39-18-31(47(32)43-34)28-6-2-8-33(41-28)44-20-26(21-44)40-25-9-10-27-23(17-25)19-46(37(27)50)30-11-14-35(48)42-36(30)49/h1-2,4-6,8-10,12-13,16-18,26,29-30,40H,3,7,11,14-15,19-21H2,(H,42,48,49)
InChIKeyDBGONHAPZAYLQW-UHFFFAOYSA-N
MW671.74 g/mol
LogP4.33
Rot. Bonds7

About 3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146411053) has the molecular formula C37H34FN9O3 and a molecular weight of 671.74 g/mol. Its IUPAC name is 3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146411053
Molecular FormulaC37H34FN9O3
Molecular Weight671.74 g/mol
Exact Mass671.28
IUPAC Name3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NC4CN(c5cccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)n5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C37H34FN9O3/c38-24-5-1-4-22(16-24)29-7-3-15-45(29)34-13-12-32-39-18-31(47(32)43-34)28-6-2-8-33(41-28)44-20-26(21-44)40-25-9-10-27-23(17-25)19-46(37(27)50)30-11-14-35(48)42-36(30)49/h1-2,4-6,8-10,12-13,16-18,26,29-30,40H,3,7,11,14-15,19-21H2,(H,42,48,49)
InChIKeyDBGONHAPZAYLQW-UHFFFAOYSA-N
XLogP4.33
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.74
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146411053) is 3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NC4CN(c5cccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)n5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DBGONHAPZAYLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN9O3/c38-24-5-1-4-22(16-24)29-7-3-15-45(29)34-13-12-32-39-18-31(47(32)43-34)28-6-2-8-33(41-28)44-20-26(21-44)40-25-9-10-27-23(17-25)19-46(37(27)50)30-11-14-35(48)42-36(30)49/h1-2,4-6,8-10,12-13,16-18,26,29-30,40H,3,7,11,14-15,19-21H2,(H,42,48,49).
What are the key properties of 3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 671.74 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146411053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).