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

C38H36FN9O3 — CID 146410988

IUPAC3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCC4CN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C38H36FN9O3/c39-26-5-1-4-24(16-26)30-7-3-15-46(30)35-13-12-33-41-19-32(48(33)44-35)29-6-2-8-34(42-29)45-20-23(21-45)18-40-27-9-10-28-25(17-27)22-47(38(28)51)31-11-14-36(49)43-37(31)50/h1-2,4-6,8-10,12-13,16-17,19,23,30-31,40H,3,7,11,14-15,18,20-22H2,(H,43,49,50)/t30-,31?/m1/s1
InChIKeyFGDPQTOBJDJSEV-PBBFAOSKSA-N
MW685.76 g/mol
LogP4.58
Rot. Bonds8

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

3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146410988) has the molecular formula C38H36FN9O3 and a molecular weight of 685.76 g/mol. Its IUPAC name is 3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146410988
Molecular FormulaC38H36FN9O3
Molecular Weight685.76 g/mol
Exact Mass685.29
IUPAC Name3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCC4CN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C38H36FN9O3/c39-26-5-1-4-24(16-26)30-7-3-15-46(30)35-13-12-33-41-19-32(48(33)44-35)29-6-2-8-34(42-29)45-20-23(21-45)18-40-27-9-10-28-25(17-27)22-47(38(28)51)31-11-14-36(49)43-37(31)50/h1-2,4-6,8-10,12-13,16-17,19,23,30-31,40H,3,7,11,14-15,18,20-22H2,(H,43,49,50)/t30-,31?/m1/s1
InChIKeyFGDPQTOBJDJSEV-PBBFAOSKSA-N
XLogP4.58
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.76
LogP ≤ 54.58
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-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-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-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146410988) is 3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NCC4CN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FGDPQTOBJDJSEV-PBBFAOSKSA-N. The full InChI is InChI=1S/C38H36FN9O3/c39-26-5-1-4-24(16-26)30-7-3-15-46(30)35-13-12-33-41-19-32(48(33)44-35)29-6-2-8-34(42-29)45-20-23(21-45)18-40-27-9-10-28-25(17-27)22-47(38(28)51)31-11-14-36(49)43-37(31)50/h1-2,4-6,8-10,12-13,16-17,19,23,30-31,40H,3,7,11,14-15,18,20-22H2,(H,43,49,50)/t30-,31?/m1/s1.
What are the key properties of 3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 685.76 g/mol, XLogP of 4.58, 8 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-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146410988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).