1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H65FN6O7S — CID 142307713

About 1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142307713) has the molecular formula C55H65FN6O7S and a molecular weight of 973.22 g/mol. Its IUPAC name is 1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 142307713
• Molecular Formula: C55H65FN6O7S
• Molecular Weight: 973.22 g/mol
• Exact Mass: 972.46
• IUPAC Name: 1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)COCCOC2CCN(CCOc3ccc(Cn4c(-c5ccc(F)cc5)c(C)c5cc(O)ccc54)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H65FN6O7S/c1-36-46-31-43(63)18-21-47(46)62(50(36)40-14-16-42(56)17-15-40)33-39-10-19-44(20-11-39)68-28-27-60-25-22-45(23-26-60)69-30-29-67-34-49(64)59-52(55(3,4)5)54(66)61-24-6-7-48(61)53(65)57-32-38-8-12-41(13-9-38)51-37(2)58-35-70-51/h8-21,31,35,45,48,52,63H,6-7,22-30,32-34H2,1-5H3,(H,57,65)(H,59,64)
• InChIKey: SXCPPFKHTHFYNF-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 147.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.22
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 142307713) is 1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)COCCOC2CCN(CCOc3ccc(Cn4c(-c5ccc(F)cc5)c(C)c5cc(O)ccc54)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is SXCPPFKHTHFYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65FN6O7S/c1-36-46-31-43(63)18-21-47(46)62(50(36)40-14-16-42(56)17-15-40)33-39-10-19-44(20-11-39)68-28-27-60-25-22-45(23-26-60)69-30-29-67-34-49(64)59-52(55(3,4)5)54(66)61-24-6-7-48(61)53(65)57-32-38-8-12-41(13-9-38)51-37(2)58-35-70-51/h8-21,31,35,45,48,52,63H,6-7,22-30,32-34H2,1-5H3,(H,57,65)(H,59,64).

What are the key properties of 1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 973.22 g/mol, XLogP of 8.66, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142307713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).