3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H40FN9O3 — CID 146410610

IUPAC3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCC4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C40H40FN9O3/c41-28-5-1-4-26(20-28)32-7-3-17-48(32)37-13-12-35-43-23-34(50(35)46-37)31-6-2-8-36(44-31)47-18-15-25(16-19-47)22-42-29-9-10-30-27(21-29)24-49(40(30)53)33-11-14-38(51)45-39(33)52/h1-2,4-6,8-10,12-13,20-21,23,25,32-33,42H,3,7,11,14-19,22,24H2,(H,45,51,52)/t32-,33?/m1/s1
InChIKeyBDUMHPVBNJNNKR-KWRHIPAJSA-N
MW713.82 g/mol
LogP5.36
Rot. Bonds8

About 3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-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]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146410610) has the molecular formula C40H40FN9O3 and a molecular weight of 713.82 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]piperidin-4-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]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146410610
Molecular FormulaC40H40FN9O3
Molecular Weight713.82 g/mol
Exact Mass713.32
IUPAC Name3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCC4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C40H40FN9O3/c41-28-5-1-4-26(20-28)32-7-3-17-48(32)37-13-12-35-43-23-34(50(35)46-37)31-6-2-8-36(44-31)47-18-15-25(16-19-47)22-42-29-9-10-30-27(21-29)24-49(40(30)53)33-11-14-38(51)45-39(33)52/h1-2,4-6,8-10,12-13,20-21,23,25,32-33,42H,3,7,11,14-19,22,24H2,(H,45,51,52)/t32-,33?/m1/s1
InChIKeyBDUMHPVBNJNNKR-KWRHIPAJSA-N
XLogP5.36
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.82
LogP ≤ 55.36
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]piperidin-4-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]piperidin-4-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]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146410610) is 3-[6-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-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]piperidin-4-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]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NCC4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)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]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BDUMHPVBNJNNKR-KWRHIPAJSA-N. The full InChI is InChI=1S/C40H40FN9O3/c41-28-5-1-4-26(20-28)32-7-3-17-48(32)37-13-12-35-43-23-34(50(35)46-37)31-6-2-8-36(44-31)47-18-15-25(16-19-47)22-42-29-9-10-30-27(21-29)24-49(40(30)53)33-11-14-38(51)45-39(33)52/h1-2,4-6,8-10,12-13,20-21,23,25,32-33,42H,3,7,11,14-19,22,24H2,(H,45,51,52)/t32-,33?/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]piperidin-4-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]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 713.82 g/mol, XLogP of 5.36, 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]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146410610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).