1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C55H69N13O5 — CID 168903498

About 1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168903498) has the molecular formula C55H69N13O5 and a molecular weight of 992.24 g/mol. Its IUPAC name is 1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 168903498
• Molecular Formula: C55H69N13O5
• Molecular Weight: 992.24 g/mol
• Exact Mass: 991.55
• IUPAC Name: 1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CC(NC(=O)C1CCCN1C(=O)C(c1cc(N2CCC(CN3CCC(Oc4cc(N5CCN(c6cc(-c7ccccc7O)nnc6N)CC5)ccn4)CC3)CC2)no1)C(C)C)c1ccc(-c2ccnn2C)cc1
• InChI: InChI=1S/C55H69N13O5/c1-36(2)52(55(71)68-23-7-9-46(68)54(70)59-37(3)39-11-13-40(14-12-39)45-16-22-58-63(45)4)49-34-50(62-73-49)67-26-17-38(18-27-67)35-64-24-19-42(20-25-64)72-51-32-41(15-21-57-51)65-28-30-66(31-29-65)47-33-44(60-61-53(47)56)43-8-5-6-10-48(43)69/h5-6,8,10-16,21-22,32-34,36-38,42,46,52,69H,7,9,17-20,23-31,35H2,1-4H3,(H2,56,61)(H,59,70)
• InChIKey: VQUSGWSQYDLTRW-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 200.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.24
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 168903498) is 1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CC(NC(=O)C1CCCN1C(=O)C(c1cc(N2CCC(CN3CCC(Oc4cc(N5CCN(c6cc(-c7ccccc7O)nnc6N)CC5)ccn4)CC3)CC2)no1)C(C)C)c1ccc(-c2ccnn2C)cc1.

What is the InChIKey of 1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is VQUSGWSQYDLTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69N13O5/c1-36(2)52(55(71)68-23-7-9-46(68)54(70)59-37(3)39-11-13-40(14-12-39)45-16-22-58-63(45)4)49-34-50(62-73-49)67-26-17-38(18-27-67)35-64-24-19-42(20-25-64)72-51-32-41(15-21-57-51)65-28-30-66(31-29-65)47-33-44(60-61-53(47)56)43-8-5-6-10-48(43)69/h5-6,8,10-16,21-22,32-34,36-38,42,46,52,69H,7,9,17-20,23-31,35H2,1-4H3,(H2,56,61)(H,59,70).

What are the key properties of 1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 992.24 g/mol, XLogP of 6.91, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-[[4-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168903498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).