1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone

C47H62F2N8O9S — CID 155595803

About 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone

1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone (PubChem CID 155595803) has the molecular formula C47H62F2N8O9S and a molecular weight of 953.12 g/mol. Its IUPAC name is 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone
• PubChem CID: 155595803
• Molecular Formula: C47H62F2N8O9S
• Molecular Weight: 953.12 g/mol
• Exact Mass: 952.43
• IUPAC Name: 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(CC(=O)N2CCN(C(=O)c3cc4cc(F)c(F)cc4n3C)C[C@H]2C)[C@@H](COCCOCCOCCOCCOc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CN1
• InChI: InChI=1S/C47H62F2N8O9S/c1-32-27-56(30-45(58)57-12-11-55(28-33(57)2)47(59)42-23-34-22-38(48)39(49)25-41(34)53(42)3)35(26-51-32)31-63-18-17-61-14-13-60-15-16-62-19-20-64-44-24-37(66-52-44)29-54-9-5-36(6-10-54)65-43-4-8-50-40-7-21-67-46(40)43/h4,7-8,21-25,32-33,35-36,51H,5-6,9-20,26-31H2,1-3H3/t32-,33-,35-/m1/s1
• InChIKey: LDFATDCZQIWZMP-LRIXUHJYSA-N
• XLogP: 4.58
• TPSA: 158.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.12
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone (CID 155595803) is 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CCN(C(=O)c3cc4cc(F)c(F)cc4n3C)C[C@H]2C)[C@@H](COCCOCCOCCOCCOc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CN1.

What is the InChIKey of 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone?

The InChIKey is LDFATDCZQIWZMP-LRIXUHJYSA-N. The full InChI is InChI=1S/C47H62F2N8O9S/c1-32-27-56(30-45(58)57-12-11-55(28-33(57)2)47(59)42-23-34-22-38(48)39(49)25-41(34)53(42)3)35(26-51-32)31-63-18-17-61-14-13-60-15-16-62-19-20-64-44-24-37(66-52-44)29-54-9-5-36(6-10-54)65-43-4-8-50-40-7-21-67-46(40)43/h4,7-8,21-25,32-33,35-36,51H,5-6,9-20,26-31H2,1-3H3/t32-,33-,35-/m1/s1.

What are the key properties of 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone?

1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone has a molecular weight of 953.12 g/mol, XLogP of 4.58, 22 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155595803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).