1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one

C49H57BrF3N5O8 — CID 161353721

IUPAC1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one
SMILESCc1cnc(CC(=O)Cc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)CCOCCOCCOc3ccc(CN4CCC(O)(c5cc6cc(C)c(C(F)(F)F)cc6[nH]5)CC4)cc3)CCO2)cn1
InChIInChI=1S/C49H57BrF3N5O8/c1-32-20-36-24-46(56-44(36)26-42(32)49(51,52)53)48(61)9-11-57(12-10-48)29-35-4-6-40(7-5-35)65-19-18-63-17-16-62-14-8-47(60)58-13-15-64-41(30-58)31-66-45-21-33(2)43(50)23-37(45)22-39(59)25-38-28-54-34(3)27-55-38/h4-7,20-21,23-24,26-28,41,56,61H,8-19,22,25,29-31H2,1-3H3/t41-/m0/s1
InChIKeyUGHGERXYRPFDPY-RWYGWLOXSA-N
MW980.92 g/mol
LogP7.61
Rot. Bonds20

About 1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one

1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one (PubChem CID 161353721) has the molecular formula C49H57BrF3N5O8 and a molecular weight of 980.92 g/mol. Its IUPAC name is 1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one
PubChem CID161353721
Molecular FormulaC49H57BrF3N5O8
Molecular Weight980.92 g/mol
Exact Mass979.33
IUPAC Name1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one
SMILESCc1cnc(CC(=O)Cc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)CCOCCOCCOc3ccc(CN4CCC(O)(c5cc6cc(C)c(C(F)(F)F)cc6[nH]5)CC4)cc3)CCO2)cn1
InChIInChI=1S/C49H57BrF3N5O8/c1-32-20-36-24-46(56-44(36)26-42(32)49(51,52)53)48(61)9-11-57(12-10-48)29-35-4-6-40(7-5-35)65-19-18-63-17-16-62-14-8-47(60)58-13-15-64-41(30-58)31-66-45-21-33(2)43(50)23-37(45)22-39(59)25-38-28-54-34(3)27-55-38/h4-7,20-21,23-24,26-28,41,56,61H,8-19,22,25,29-31H2,1-3H3/t41-/m0/s1
InChIKeyUGHGERXYRPFDPY-RWYGWLOXSA-N
XLogP7.61
TPSA148.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.92
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one with MolForge

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Related Compounds

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
1-[5-bromo-2-[[(2S)-4-[9-[4-[4-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-3-oxobutyl]phenoxy]nonanoyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea
CID 155308056
4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-1-[4-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-methylpentan-1-one;1-[2-[[(2S)-4-[4-[2-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]ethoxy]butanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[2-[[(2S)-4-[7-[4-[4-[(3aS,4S,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran-4-yl]-4-methylpentanoyl]phenoxy]heptanoyl]morpholin-2-yl]methoxy]-5-bromo-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-4-methyl-2-[[(2S)-4-[8-[8-[(1R,6R,7S)-5-methylidene-3-oxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-5-nitronaphthalen-2-yl]oxyoctanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 160925881
(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid
CID 176978221
3-(4-fluorophenoxy)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81209418
1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 157294053
1-[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 46100350
2-(4-fluorophenoxy)-1-[2-[(4-methylphenoxy)methyl]morpholin-4-yl]ethanone
CID 129316369
2-(3,5-dimethoxyphenyl)-1-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]ethanone
CID 46100167
N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]-4-(trifluoromethoxy)benzamide
CID 155308428
1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one
CID 74229061
[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone
CID 5003545

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one?
The IUPAC name of 1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one (CID 161353721) is 1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one?
The canonical SMILES for 1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one is Cc1cnc(CC(=O)Cc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)CCOCCOCCOc3ccc(CN4CCC(O)(c5cc6cc(C)c(C(F)(F)F)cc6[nH]5)CC4)cc3)CCO2)cn1.
What is the InChIKey of 1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one?
The InChIKey is UGHGERXYRPFDPY-RWYGWLOXSA-N. The full InChI is InChI=1S/C49H57BrF3N5O8/c1-32-20-36-24-46(56-44(36)26-42(32)49(51,52)53)48(61)9-11-57(12-10-48)29-35-4-6-40(7-5-35)65-19-18-63-17-16-62-14-8-47(60)58-13-15-64-41(30-58)31-66-45-21-33(2)43(50)23-37(45)22-39(59)25-38-28-54-34(3)27-55-38/h4-7,20-21,23-24,26-28,41,56,61H,8-19,22,25,29-31H2,1-3H3/t41-/m0/s1.
What are the key properties of 1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one?
1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one has a molecular weight of 980.92 g/mol, XLogP of 7.61, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[4-bromo-5-methyl-2-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]phenoxy]methyl]morpholin-4-yl]-3-[2-[2-[4-[[4-hydroxy-4-[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]piperidin-1-yl]methyl]phenoxy]ethoxy]ethoxy]propan-1-one is sourced from PubChem (CID 161353721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).