(2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide

C63H86F2N8O10 — CID 171490926

About (2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide

(2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide (PubChem CID 171490926) has the molecular formula C63H86F2N8O10 and a molecular weight of 1153.42 g/mol. Its IUPAC name is (2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide
• PubChem CID: 171490926
• Molecular Formula: C63H86F2N8O10
• Molecular Weight: 1153.42 g/mol
• Exact Mass: 1152.64
• IUPAC Name: (2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide
• SMILES: COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2nc(CN(C)CCOCCOCCOCCOCCOCCOCCOCCN[C@H](Cc3cccc(F)c3)C(=O)Nc3ccc(-c4ccncc4)cc3)c(Cc3ccc(F)cc3)cc21
• InChI: InChI=1S/C63H86F2N8O10/c1-47-42-72(56(41-68-47)45-76-5)44-60(74)73-46-63(2,3)61-59(73)40-52(37-48-9-13-53(64)14-10-48)58(70-61)43-71(4)22-24-78-26-28-80-30-32-82-34-36-83-35-33-81-31-29-79-27-25-77-23-21-67-57(39-49-7-6-8-54(65)38-49)62(75)69-55-15-11-50(12-16-55)51-17-19-66-20-18-51/h6-20,38,40,47,56-57,67-68H,21-37,39,41-46H2,1-5H3,(H,69,75)/t47-,56-,57-/m1/s1
• InChIKey: XARMSOMILHRZPT-KGINHWPSSA-N
• XLogP: 6.33
• TPSA: 179.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.42
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
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 (2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide?

The IUPAC name of (2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide (CID 171490926) is (2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide.

What is the SMILES notation for (2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide?

The canonical SMILES for (2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2nc(CN(C)CCOCCOCCOCCOCCOCCOCCOCCN[C@H](Cc3cccc(F)c3)C(=O)Nc3ccc(-c4ccncc4)cc3)c(Cc3ccc(F)cc3)cc21.

What is the InChIKey of (2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide?

The InChIKey is XARMSOMILHRZPT-KGINHWPSSA-N. The full InChI is InChI=1S/C63H86F2N8O10/c1-47-42-72(56(41-68-47)45-76-5)44-60(74)73-46-63(2,3)61-59(73)40-52(37-48-9-13-53(64)14-10-48)58(70-61)43-71(4)22-24-78-26-28-80-30-32-82-34-36-83-35-33-81-31-29-79-27-25-77-23-21-67-57(39-49-7-6-8-54(65)38-49)62(75)69-55-15-11-50(12-16-55)51-17-19-66-20-18-51/h6-20,38,40,47,56-57,67-68H,21-37,39,41-46H2,1-5H3,(H,69,75)/t47-,56-,57-/m1/s1.

What are the key properties of (2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide?

(2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide has a molecular weight of 1153.42 g/mol, XLogP of 6.33, 38 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(3-fluorophenyl)-2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-pyridin-4-ylphenyl)propanamide is sourced from PubChem (CID 171490926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).