6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide

C34H33FN8O5 — CID 176629388

About 6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176629388) has the molecular formula C34H33FN8O5 and a molecular weight of 652.69 g/mol. Its IUPAC name is 6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176629388
• Molecular Formula: C34H33FN8O5
• Molecular Weight: 652.69 g/mol
• Exact Mass: 652.26
• IUPAC Name: 6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCNC(=O)c3ccc(-c4ccc5ncc(C(=O)N[C@@H]6C[C@@H]6F)n5n4)cc3)cc21
• InChI: InChI=1S/C34H33FN8O5/c1-41-27-16-19(5-11-25(27)42(34(41)48)26-12-14-30(44)39-32(26)46)4-2-3-15-36-31(45)21-8-6-20(7-9-21)23-10-13-29-37-18-28(43(29)40-23)33(47)38-24-17-22(24)35/h5-11,13,16,18,22,24,26H,2-4,12,14-15,17H2,1H3,(H,36,45)(H,38,47)(H,39,44,46)/t22-,24+,26?/m0/s1
• InChIKey: YQRSAGQTECKIGZ-OZIBIQBZSA-N
• XLogP: 2.62
• TPSA: 161.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.69
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 176629388) is 6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCNC(=O)c3ccc(-c4ccc5ncc(C(=O)N[C@@H]6C[C@@H]6F)n5n4)cc3)cc21.

What is the InChIKey of 6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is YQRSAGQTECKIGZ-OZIBIQBZSA-N. The full InChI is InChI=1S/C34H33FN8O5/c1-41-27-16-19(5-11-25(27)42(34(41)48)26-12-14-30(44)39-32(26)46)4-2-3-15-36-31(45)21-8-6-20(7-9-21)23-10-13-29-37-18-28(43(29)40-23)33(47)38-24-17-22(24)35/h5-11,13,16,18,22,24,26H,2-4,12,14-15,17H2,1H3,(H,36,45)(H,38,47)(H,39,44,46)/t22-,24+,26?/m0/s1.

What are the key properties of 6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 652.69 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butylcarbamoyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176629388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).