cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride

C100H127Cl3N30O8 — CID 162230876

About cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride

cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride (PubChem CID 162230876) has the molecular formula C100H127Cl3N30O8 and a molecular weight of 1983.68 g/mol. Its IUPAC name is cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride.

Molecular Properties

• Compound Name: cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride
• PubChem CID: 162230876
• Molecular Formula: C100H127Cl3N30O8
• Molecular Weight: 1983.68 g/mol
• Exact Mass: 1980.95
• IUPAC Name: cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride
• SMILES: C.CCN(CC)CC.COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(C)CC3)nn2)C1.COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(N)CC3)nn2)C1.COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(NC(=O)C4CC4)CC3)nn2)C1.Cl.Cl.O=C(Cl)C1CC1
• InChI: InChI=1S/C32H36N10O3.C29H33N9O2.C28H32N10O2.C6H15N.C4H5ClO.CH4.2ClH/c1-45-32(44)35-15-19-10-23(11-19)37-27-13-28(30-9-8-25-12-20(14-33)16-36-42(25)30)34-17-26(27)29-18-41(40-39-29)24-6-4-22(5-7-24)38-31(43)21-2-3-21;1-18-3-5-22(6-4-18)37-17-27(35-36-37)24-16-31-26(28-8-7-23-11-20(13-30)15-33-38(23)28)12-25(24)34-21-9-19(10-21)14-32-29(39)40-2;1-40-28(39)32-13-17-8-20(9-17)34-24-11-25(27-7-6-22-10-18(12-29)14-33-38(22)27)31-15-23(24)26-16-37(36-35-26)21-4-2-19(30)3-5-21;1-4-7(5-2)6-3;5-4(6)3-1-2-3;;;/h8-9,12-13,16-19,21-24H,2-7,10-11,15H2,1H3,(H,34,37)(H,35,44)(H,38,43);7-8,11-12,15-19,21-22H,3-6,9-10,14H2,1-2H3,(H,31,34)(H,32,39);6-7,10-11,14-17,19-21H,2-5,8-9,13,30H2,1H3,(H,31,34)(H,32,39);4-6H2,1-3H3;3H,1-2H2;1H4;2*1H
• InChIKey: NSSWCMPYWVZSPY-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 480.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1983.68
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride?

The IUPAC name of cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride (CID 162230876) is cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride.

What is the SMILES notation for cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride?

The canonical SMILES for cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride is C.CCN(CC)CC.COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(C)CC3)nn2)C1.COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(N)CC3)nn2)C1.COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(NC(=O)C4CC4)CC3)nn2)C1.Cl.Cl.O=C(Cl)C1CC1.

What is the InChIKey of cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride?

The InChIKey is NSSWCMPYWVZSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N10O3.C29H33N9O2.C28H32N10O2.C6H15N.C4H5ClO.CH4.2ClH/c1-45-32(44)35-15-19-10-23(11-19)37-27-13-28(30-9-8-25-12-20(14-33)16-36-42(25)30)34-17-26(27)29-18-41(40-39-29)24-6-4-22(5-7-24)38-31(43)21-2-3-21;1-18-3-5-22(6-4-18)37-17-27(35-36-37)24-16-31-26(28-8-7-23-11-20(13-30)15-33-38(23)28)12-25(24)34-21-9-19(10-21)14-32-29(39)40-2;1-40-28(39)32-13-17-8-20(9-17)34-24-11-25(27-7-6-22-10-18(12-29)14-33-38(22)27)31-15-23(24)26-16-37(36-35-26)21-4-2-19(30)3-5-21;1-4-7(5-2)6-3;5-4(6)3-1-2-3;;;/h8-9,12-13,16-19,21-24H,2-7,10-11,15H2,1H3,(H,34,37)(H,35,44)(H,38,43);7-8,11-12,15-19,21-22H,3-6,9-10,14H2,1-2H3,(H,31,34)(H,32,39);6-7,10-11,14-17,19-21H,2-5,8-9,13,30H2,1H3,(H,31,34)(H,32,39);4-6H2,1-3H3;3H,1-2H2;1H4;2*1H.

What are the key properties of cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride?

cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride has a molecular weight of 1983.68 g/mol, XLogP of 16.41, 27 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride is sourced from PubChem (CID 162230876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).