4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile

C49H55BrF3N5O8 — CID 161473382

About 4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 161473382) has the molecular formula C49H55BrF3N5O8 and a molecular weight of 978.90 g/mol. Its IUPAC name is 4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 161473382
• Molecular Formula: C49H55BrF3N5O8
• Molecular Weight: 978.90 g/mol
• Exact Mass: 977.32
• IUPAC Name: 4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile
• SMILES: Cc1cnc(CC(=O)Cc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)COCCOCCCOc3ccc(CCC(=O)CN(CC4CC4)c4ccc(C#N)c(C(F)(F)F)c4)cc3)CCO2)cn1
• InChI: InChI=1S/C49H55BrF3N5O8/c1-33-20-47(38(22-46(33)50)21-42(60)23-39-27-55-34(2)26-56-39)66-31-44-30-57(14-17-65-44)48(61)32-63-19-18-62-15-3-16-64-43-12-7-35(8-13-43)6-11-41(59)29-58(28-36-4-5-36)40-10-9-37(25-54)45(24-40)49(51,52)53/h7-10,12-13,20,22,24,26-27,36,44H,3-6,11,14-19,21,23,28-32H2,1-2H3/t44-/m0/s1
• InChIKey: WDJROGVBZKEGOO-SJARJILFSA-N
• XLogP: 7.63
• TPSA: 153.41 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.90
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 161473382) is 4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile is Cc1cnc(CC(=O)Cc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)COCCOCCCOc3ccc(CCC(=O)CN(CC4CC4)c4ccc(C#N)c(C(F)(F)F)c4)cc3)CCO2)cn1.

What is the InChIKey of 4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile?

The InChIKey is WDJROGVBZKEGOO-SJARJILFSA-N. The full InChI is InChI=1S/C49H55BrF3N5O8/c1-33-20-47(38(22-46(33)50)21-42(60)23-39-27-55-34(2)26-56-39)66-31-44-30-57(14-17-65-44)48(61)32-63-19-18-62-15-3-16-64-43-12-7-35(8-13-43)6-11-41(59)29-58(28-36-4-5-36)40-10-9-37(25-54)45(24-40)49(51,52)53/h7-10,12-13,20,22,24,26-27,36,44H,3-6,11,14-19,21,23,28-32H2,1-2H3/t44-/m0/s1.

What are the key properties of 4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile?

4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 978.90 g/mol, XLogP of 7.63, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[3-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]propoxy]phenyl]-2-oxobutyl]-(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 161473382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).