6-[4-[[4-[4-[[1-[3-chloro-4-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C46H58ClF2N11O4 — CID 176558907

About 6-[4-[[4-[4-[[1-[3-chloro-4-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[[4-[4-[[1-[3-chloro-4-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176558907) has the molecular formula C46H58ClF2N11O4 and a molecular weight of 902.49 g/mol. Its IUPAC name is 6-[4-[[4-[4-[[1-[3-chloro-4-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoyl]piperidin-4-yl]methyl]piperidin-1-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: 6-[4-[[4-[4-[[1-[3-chloro-4-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176558907
• Molecular Formula: C46H58ClF2N11O4
• Molecular Weight: 902.49 g/mol
• Exact Mass: 901.43
• IUPAC Name: 6-[4-[[4-[4-[[1-[3-chloro-4-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNC(=O)N(CCC=O)c1cc(C(=O)N2CCC(CC3CCN(C4CCN(Cc5cccc6c5CCN6c5cc(NC)c6ncc(C(N)=O)n6n5)CC4(F)F)CC3)CC2)cc(Cl)c1C
• InChI: InChI=1S/C46H58ClF2N11O4/c1-29-35(47)23-33(24-38(29)59(14-5-21-61)45(64)52-3)44(63)57-18-10-31(11-19-57)22-30-8-16-56(17-9-30)40-13-15-55(28-46(40,48)49)27-32-6-4-7-37-34(32)12-20-58(37)41-25-36(51-2)43-53-26-39(42(50)62)60(43)54-41/h4,6-7,21,23-26,30-31,40,51H,5,8-20,22,27-28H2,1-3H3,(H2,50,62)(H,52,64)
• InChIKey: GGAONSYQSHHVQZ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 164.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.49
LogP ≤ 5	6.12
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-[4-[[1-[3-chloro-4-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoyl]piperidin-4-yl]methyl]piperidin-1-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 6-[4-[[4-[4-[[1-[3-chloro-4-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558907) is 6-[4-[[4-[4-[[1-[3-chloro-4-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoyl]piperidin-4-yl]methyl]piperidin-1-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 6-[4-[[4-[4-[[1-[3-chloro-4-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoyl]piperidin-4-yl]methyl]piperidin-1-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 6-[4-[[4-[4-[[1-[3-chloro-4-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNC(=O)N(CCC=O)c1cc(C(=O)N2CCC(CC3CCN(C4CCN(Cc5cccc6c5CCN6c5cc(NC)c6ncc(C(N)=O)n6n5)CC4(F)F)CC3)CC2)cc(Cl)c1C.

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

The InChIKey is GGAONSYQSHHVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58ClF2N11O4/c1-29-35(47)23-33(24-38(29)59(14-5-21-61)45(64)52-3)44(63)57-18-10-31(11-19-57)22-30-8-16-56(17-9-30)40-13-15-55(28-46(40,48)49)27-32-6-4-7-37-34(32)12-20-58(37)41-25-36(51-2)43-53-26-39(42(50)62)60(43)54-41/h4,6-7,21,23-26,30-31,40,51H,5,8-20,22,27-28H2,1-3H3,(H2,50,62)(H,52,64).

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

6-[4-[[4-[4-[[1-[3-chloro-4-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoyl]piperidin-4-yl]methyl]piperidin-1-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 902.49 g/mol, XLogP of 6.12, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[4-[[1-[3-chloro-4-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoyl]piperidin-4-yl]methyl]piperidin-1-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 176558907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).