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

C43H54F2N8O7S — CID 155595819

About 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone (PubChem CID 155595819) has the molecular formula C43H54F2N8O7S and a molecular weight of 865.02 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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone
• PubChem CID: 155595819
• Molecular Formula: C43H54F2N8O7S
• Molecular Weight: 865.02 g/mol
• Exact Mass: 864.38
• IUPAC Name: 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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](COCCOCCOc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CN1
• InChI: InChI=1S/C43H54F2N8O7S/c1-28-23-52(26-41(54)53-12-11-51(24-29(53)2)43(55)38-19-30-18-34(44)35(45)21-37(30)49(38)3)31(22-47-28)27-57-14-13-56-15-16-58-40-20-33(60-48-40)25-50-9-5-32(6-10-50)59-39-4-8-46-36-7-17-61-42(36)39/h4,7-8,17-21,28-29,31-32,47H,5-6,9-16,22-27H2,1-3H3/t28-,29-,31-/m1/s1
• InChIKey: DBIOGLUWNWTJAA-QPWMFTQFSA-N
• XLogP: 4.55
• TPSA: 139.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.02
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone (CID 155595819) is 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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](COCCOCCOc2cc(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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone?

The InChIKey is DBIOGLUWNWTJAA-QPWMFTQFSA-N. The full InChI is InChI=1S/C43H54F2N8O7S/c1-28-23-52(26-41(54)53-12-11-51(24-29(53)2)43(55)38-19-30-18-34(44)35(45)21-37(30)49(38)3)31(22-47-28)27-57-14-13-56-15-16-58-40-20-33(60-48-40)25-50-9-5-32(6-10-50)59-39-4-8-46-36-7-17-61-42(36)39/h4,7-8,17-21,28-29,31-32,47H,5-6,9-16,22-27H2,1-3H3/t28-,29-,31-/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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone has a molecular weight of 865.02 g/mol, XLogP of 4.55, 16 rotatable bonds, 1 hydrogen bond donors, and 14 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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155595819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).