N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C51H59F2N11O5 — CID 176558914

About N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176558914) has the molecular formula C51H59F2N11O5 and a molecular weight of 944.10 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176558914
• Molecular Formula: C51H59F2N11O5
• Molecular Weight: 944.10 g/mol
• Exact Mass: 943.47
• IUPAC Name: N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(CN4CCC(N5CCC6(CCC(OCC#Cc7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)C(F)(F)C4)cccc32)nn2c(C(=O)NC3CC3)cnc12
• InChI: InChI=1S/C51H59F2N11O5/c1-54-37-28-44(58-64-42(29-55-46(37)64)48(67)56-34-9-10-34)62-23-16-36-33(6-3-7-38(36)62)30-60-22-17-43(51(52,53)31-60)61-24-20-50(21-25-61)18-14-35(15-19-50)69-26-4-5-32-8-11-39-41(27-32)59(2)49(68)63(39)40-12-13-45(65)57-47(40)66/h3,6-8,11,27-29,34-35,40,43,54H,9-10,12-26,30-31H2,1-2H3,(H,56,67)(H,57,65,66)
• InChIKey: XYJUDJHVLAPPRB-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 163.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.10
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558914) is N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(CN4CCC(N5CCC6(CCC(OCC#Cc7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)C(F)(F)C4)cccc32)nn2c(C(=O)NC3CC3)cnc12.

What is the InChIKey of N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is XYJUDJHVLAPPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59F2N11O5/c1-54-37-28-44(58-64-42(29-55-46(37)64)48(67)56-34-9-10-34)62-23-16-36-33(6-3-7-38(36)62)30-60-22-17-43(51(52,53)31-60)61-24-20-50(21-25-61)18-14-35(15-19-50)69-26-4-5-32-8-11-39-41(27-32)59(2)49(68)63(39)40-12-13-45(65)57-47(40)66/h3,6-8,11,27-29,34-35,40,43,54H,9-10,12-26,30-31H2,1-2H3,(H,56,67)(H,57,65,66).

What are the key properties of N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 944.10 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[4-[[4-[9-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]-3-azaspiro[5.5]undecan-3-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176558914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).