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

C45H58F2N8O8S — CID 155595823

About 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone (PubChem CID 155595823) has the molecular formula C45H58F2N8O8S and a molecular weight of 909.07 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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone
• PubChem CID: 155595823
• Molecular Formula: C45H58F2N8O8S
• Molecular Weight: 909.07 g/mol
• Exact Mass: 908.41
• 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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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](COCCOCCOCCOc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CN1
• InChI: InChI=1S/C45H58F2N8O8S/c1-30-25-54(28-43(56)55-12-11-53(26-31(55)2)45(57)40-21-32-20-36(46)37(47)23-39(32)51(40)3)33(24-49-30)29-60-16-15-58-13-14-59-17-18-61-42-22-35(63-50-42)27-52-9-5-34(6-10-52)62-41-4-8-48-38-7-19-64-44(38)41/h4,7-8,19-23,30-31,33-34,49H,5-6,9-18,24-29H2,1-3H3/t30-,31-,33-/m1/s1
• InChIKey: QNGXLFHPDRLTHP-FMPXFOGJSA-N
• XLogP: 4.56
• TPSA: 149.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.07
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone (CID 155595823) is 1-[(2R)-4-(5,6-difluoro-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-[(2R,5R)-5-methyl-2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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](COCCOCCOCCOc2cc(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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone?

The InChIKey is QNGXLFHPDRLTHP-FMPXFOGJSA-N. The full InChI is InChI=1S/C45H58F2N8O8S/c1-30-25-54(28-43(56)55-12-11-53(26-31(55)2)45(57)40-21-32-20-36(46)37(47)23-39(32)51(40)3)33(24-49-30)29-60-16-15-58-13-14-59-17-18-61-42-22-35(63-50-42)27-52-9-5-34(6-10-52)62-41-4-8-48-38-7-19-64-44(38)41/h4,7-8,19-23,30-31,33-34,49H,5-6,9-18,24-29H2,1-3H3/t30-,31-,33-/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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone has a molecular weight of 909.07 g/mol, XLogP of 4.56, 19 rotatable bonds, 1 hydrogen bond donors, and 15 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-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxymethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155595823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).