1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide

C40H38FN9O5 — CID 166855378

About 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide

1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide (PubChem CID 166855378) has the molecular formula C40H38FN9O5 and a molecular weight of 743.80 g/mol. Its IUPAC name is 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide
• PubChem CID: 166855378
• Molecular Formula: C40H38FN9O5
• Molecular Weight: 743.80 g/mol
• Exact Mass: 743.30
• IUPAC Name: 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)C(=O)N(C1CCC(O)NC1=O)C2=O)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
• InChI: InChI=1S/C40H38FN9O5/c41-25-5-1-4-24(20-25)30-7-3-17-48(30)35-13-12-33-42-22-32(50(33)46-35)29-6-2-8-34(44-29)47-18-15-23(16-19-47)37(52)43-26-9-10-27-28(21-26)40(55)49(39(27)54)31-11-14-36(51)45-38(31)53/h1-2,4-6,8-10,12-13,20-23,30-31,36,51H,3,7,11,14-19H2,(H,43,52)(H,45,53)/t30-,31?,36?/m1/s1
• InChIKey: UJLUTPOYOVZNEI-AESIUZOXSA-N
• XLogP: 4.32
• TPSA: 165.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.80
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide (CID 166855378) is 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)C(=O)N(C1CCC(O)NC1=O)C2=O)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.

What is the InChIKey of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?

The InChIKey is UJLUTPOYOVZNEI-AESIUZOXSA-N. The full InChI is InChI=1S/C40H38FN9O5/c41-25-5-1-4-24(20-25)30-7-3-17-48(30)35-13-12-33-42-22-32(50(33)46-35)29-6-2-8-34(44-29)47-18-15-23(16-19-47)37(52)43-26-9-10-27-28(21-26)40(55)49(39(27)54)31-11-14-36(51)45-38(31)53/h1-2,4-6,8-10,12-13,20-23,30-31,36,51H,3,7,11,14-19H2,(H,43,52)(H,45,53)/t30-,31?,36?/m1/s1.

What are the key properties of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?

1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide has a molecular weight of 743.80 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 166855378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).