7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide

C49H53F2N11O8 — CID 142501128

About 7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide

7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide (PubChem CID 142501128) has the molecular formula C49H53F2N11O8 and a molecular weight of 962.03 g/mol. Its IUPAC name is 7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
• PubChem CID: 142501128
• Molecular Formula: C49H53F2N11O8
• Molecular Weight: 962.03 g/mol
• Exact Mass: 961.40
• IUPAC Name: 7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
• SMILES: CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cccc4[nH]cnc34)c(N3CCOC(c4cc(C(=O)Nc5cc6c(cc5N5CCOCC5)C(=O)N(C[C@@H](F)C(C)(C)O)C6)n5ncnc5c4)C3)cc2C1=O
• InChI: InChI=1S/C49H53F2N11O8/c1-48(2,67)40(50)23-60-20-28-14-34(36(18-31(28)46(60)65)58-8-11-69-12-9-58)57-45(64)38-16-27(17-42-53-26-55-62(38)42)39-22-59(10-13-70-39)37-19-32-29(21-61(47(32)66)24-41(51)49(3,4)68)15-35(37)56-44(63)30-6-5-7-33-43(30)54-25-52-33/h5-7,14-19,25-26,39-41,67-68H,8-13,20-24H2,1-4H3,(H,52,54)(H,56,63)(H,57,64)/t39?,40-,41-/m1/s1
• InChIKey: YVEPRTSICWKVIT-PUZNSPBHSA-N
• XLogP: 4.65
• TPSA: 223.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.03
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide?

The IUPAC name of 7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide (CID 142501128) is 7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide.

What is the SMILES notation for 7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide?

The canonical SMILES for 7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide is CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cccc4[nH]cnc34)c(N3CCOC(c4cc(C(=O)Nc5cc6c(cc5N5CCOCC5)C(=O)N(C[C@@H](F)C(C)(C)O)C6)n5ncnc5c4)C3)cc2C1=O.

What is the InChIKey of 7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide?

The InChIKey is YVEPRTSICWKVIT-PUZNSPBHSA-N. The full InChI is InChI=1S/C49H53F2N11O8/c1-48(2,67)40(50)23-60-20-28-14-34(36(18-31(28)46(60)65)58-8-11-69-12-9-58)57-45(64)38-16-27(17-42-53-26-55-62(38)42)39-22-59(10-13-70-39)37-19-32-29(21-61(47(32)66)24-41(51)49(3,4)68)15-35(37)56-44(63)30-6-5-7-33-43(30)54-25-52-33/h5-7,14-19,25-26,39-41,67-68H,8-13,20-24H2,1-4H3,(H,52,54)(H,56,63)(H,57,64)/t39?,40-,41-/m1/s1.

What are the key properties of 7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide?

7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide has a molecular weight of 962.03 g/mol, XLogP of 4.65, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide is sourced from PubChem (CID 142501128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).