(2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide

C58H69FN10O6 — CID 155405516

About (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 155405516) has the molecular formula C58H69FN10O6 and a molecular weight of 1021.25 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 155405516
• Molecular Formula: C58H69FN10O6
• Molecular Weight: 1021.25 g/mol
• Exact Mass: 1020.54
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)C1CCC(N2CCC(c3cnc(CC45CC6CN(c7cc(-c8ccccc8O)nnc7N)CC4CC65)nc3)CC2)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NOc1ccc(-c2ccccc2F)cc1
• InChI: InChI=1S/C58H69FN10O6/c1-57(2,3)52(56(74)69-33-41(70)25-49(69)55(73)66-75-42-18-14-35(15-19-42)43-8-4-6-10-46(43)59)63-54(72)36-12-16-40(17-13-36)67-22-20-34(21-23-67)38-29-61-51(62-30-38)28-58-27-37-31-68(32-39(58)24-45(37)58)48-26-47(64-65-53(48)60)44-9-5-7-11-50(44)71/h4-11,14-15,18-19,26,29-30,34,36-37,39-41,45,49,52,70-71H,12-13,16-17,20-25,27-28,31-33H2,1-3H3,(H2,60,65)(H,63,72)(H,66,73)/t36?,37?,39?,40?,41-,45?,49+,52-,58?/m1/s1
• InChIKey: LLJFVZZYJLNHDL-BVFFAJBASA-N
• XLogP: 7.07
• TPSA: 212.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.25
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide (CID 155405516) is (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)C1CCC(N2CCC(c3cnc(CC45CC6CN(c7cc(-c8ccccc8O)nnc7N)CC4CC65)nc3)CC2)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NOc1ccc(-c2ccccc2F)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is LLJFVZZYJLNHDL-BVFFAJBASA-N. The full InChI is InChI=1S/C58H69FN10O6/c1-57(2,3)52(56(74)69-33-41(70)25-49(69)55(73)66-75-42-18-14-35(15-19-42)43-8-4-6-10-46(43)59)63-54(72)36-12-16-40(17-13-36)67-22-20-34(21-23-67)38-29-61-51(62-30-38)28-58-27-37-31-68(32-39(58)24-45(37)58)48-26-47(64-65-53(48)60)44-9-5-7-11-50(44)71/h4-11,14-15,18-19,26,29-30,34,36-37,39-41,45,49,52,70-71H,12-13,16-17,20-25,27-28,31-33H2,1-3H3,(H2,60,65)(H,63,72)(H,66,73)/t36?,37?,39?,40?,41-,45?,49+,52-,58?/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1021.25 g/mol, XLogP of 7.07, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 155405516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).