6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C41H50ClF2N11O3 — CID 176559129

About 6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176559129) has the molecular formula C41H50ClF2N11O3 and a molecular weight of 818.37 g/mol. Its IUPAC name is 6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176559129
• Molecular Formula: C41H50ClF2N11O3
• Molecular Weight: 818.37 g/mol
• Exact Mass: 817.38
• IUPAC Name: 6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNC(=O)N(CCC=O)c1cc(CN2CCC3(CN(CC4CCN(c5cccc6c5CCN6c5cc(NC)c6ncc(C(N)=O)n6n5)CC4)C3)C(F)(F)C2)ccc1Cl
• InChI: InChI=1S/C41H50ClF2N11O3/c1-46-31-20-36(49-55-35(37(45)57)21-48-38(31)55)53-16-11-29-32(5-3-6-33(29)53)52-14-9-27(10-15-52)22-51-24-40(25-51)12-17-50(26-41(40,43)44)23-28-7-8-30(42)34(19-28)54(13-4-18-56)39(58)47-2/h3,5-8,18-21,27,46H,4,9-17,22-26H2,1-2H3,(H2,45,57)(H,47,58)
• InChIKey: HPNJSXDMQGMUFY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 147.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.37
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176559129) is 6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNC(=O)N(CCC=O)c1cc(CN2CCC3(CN(CC4CCN(c5cccc6c5CCN6c5cc(NC)c6ncc(C(N)=O)n6n5)CC4)C3)C(F)(F)C2)ccc1Cl.

What is the InChIKey of 6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is HPNJSXDMQGMUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50ClF2N11O3/c1-46-31-20-36(49-55-35(37(45)57)21-48-38(31)55)53-16-11-29-32(5-3-6-33(29)53)52-14-9-27(10-15-52)22-51-24-40(25-51)12-17-50(26-41(40,43)44)23-28-7-8-30(42)34(19-28)54(13-4-18-56)39(58)47-2/h3,5-8,18-21,27,46H,4,9-17,22-26H2,1-2H3,(H2,45,57)(H,47,58).

What are the key properties of 6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 818.37 g/mol, XLogP of 5.01, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[[7-[[4-chloro-3-[methylcarbamoyl(3-oxopropyl)amino]phenyl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176559129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).