1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene

C52H71F3N10O7 — CID 170583267

About 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene

1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene (PubChem CID 170583267) has the molecular formula C52H71F3N10O7 and a molecular weight of 1005.20 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene
• PubChem CID: 170583267
• Molecular Formula: C52H71F3N10O7
• Molecular Weight: 1005.20 g/mol
• Exact Mass: 1004.55
• IUPAC Name: 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene
• SMILES: CNCC(=O)NC(C(=O)N1CC(NC(=O)CCOCCOCCN2CCC(CNc3ccc4ncc(-c5cccc(OC(F)(F)F)c5)n4n3)CC2)CC1C(N)=O)C1CCCCC1.c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C42H59F3N10O7.C10H12/c1-47-26-38(57)51-39(29-6-3-2-4-7-29)41(59)54-27-31(23-33(54)40(46)58)50-37(56)14-18-60-20-21-61-19-17-53-15-12-28(13-16-53)24-48-35-10-11-36-49-25-34(55(36)52-35)30-8-5-9-32(22-30)62-42(43,44)45;1-2-6-10-8-4-3-7-9(10)5-1/h5,8-11,22,25,28-29,31,33,39,47H,2-4,6-7,12-21,23-24,26-27H2,1H3,(H2,46,58)(H,48,52)(H,50,56)(H,51,57);1-2,5-6H,3-4,7-8H2
• InChIKey: AYQOIUZVOKTCJB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 206.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.20
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene (CID 170583267) is 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene is CNCC(=O)NC(C(=O)N1CC(NC(=O)CCOCCOCCN2CCC(CNc3ccc4ncc(-c5cccc(OC(F)(F)F)c5)n4n3)CC2)CC1C(N)=O)C1CCCCC1.c1ccc2c(c1)CCCC2.

What is the InChIKey of 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene?

The InChIKey is AYQOIUZVOKTCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59F3N10O7.C10H12/c1-47-26-38(57)51-39(29-6-3-2-4-7-29)41(59)54-27-31(23-33(54)40(46)58)50-37(56)14-18-60-20-21-61-19-17-53-15-12-28(13-16-53)24-48-35-10-11-36-49-25-34(55(36)52-35)30-8-5-9-32(22-30)62-42(43,44)45;1-2-6-10-8-4-3-7-9(10)5-1/h5,8-11,22,25,28-29,31,33,39,47H,2-4,6-7,12-21,23-24,26-27H2,1H3,(H2,46,58)(H,48,52)(H,50,56)(H,51,57);1-2,5-6H,3-4,7-8H2.

What are the key properties of 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene?

1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene has a molecular weight of 1005.20 g/mol, XLogP of 5.26, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-[3-[2-[2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 170583267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).