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

C49H57BrF3N7O6 — CID 155308056

IUPAC1-[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
SMILESCc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)CCCCCCCCOc3ccc(CCC(=O)CN(CC4CC4)c4ccc(C#N)c(C(F)(F)F)c4)cc3)CCO2)cn1
InChIInChI=1S/C49H57BrF3N7O6/c1-33-23-45(44(25-43(33)50)57-48(63)58-46-28-55-34(2)27-56-46)66-32-41-31-59(20-22-65-41)47(62)9-7-5-3-4-6-8-21-64-40-18-13-35(14-19-40)12-17-39(61)30-60(29-36-10-11-36)38-16-15-37(26-54)42(24-38)49(51,52)53/h13-16,18-19,23-25,27-28,36,41H,3-12,17,20-22,29-32H2,1-2H3,(H2,56,57,58,63)/t41-/m0/s1
InChIKeyXLWLFGPMZSLPDF-RWYGWLOXSA-N
MW976.94 g/mol
LogP10.22
Rot. Bonds23

About 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

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 (PubChem CID 155308056) has the molecular formula C49H57BrF3N7O6 and a molecular weight of 976.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155308056
Molecular FormulaC49H57BrF3N7O6
Molecular Weight976.94 g/mol
Exact Mass975.35
IUPAC Name1-[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
SMILESCc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)CCCCCCCCOc3ccc(CCC(=O)CN(CC4CC4)c4ccc(C#N)c(C(F)(F)F)c4)cc3)CCO2)cn1
InChIInChI=1S/C49H57BrF3N7O6/c1-33-23-45(44(25-43(33)50)57-48(63)58-46-28-55-34(2)27-56-46)66-32-41-31-59(20-22-65-41)47(62)9-7-5-3-4-6-8-21-64-40-18-13-35(14-19-40)12-17-39(61)30-60(29-36-10-11-36)38-16-15-37(26-54)42(24-38)49(51,52)53/h13-16,18-19,23-25,27-28,36,41H,3-12,17,20-22,29-32H2,1-2H3,(H2,56,57,58,63)/t41-/m0/s1
InChIKeyXLWLFGPMZSLPDF-RWYGWLOXSA-N
XLogP10.22
TPSA159.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.94
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid
CID 176978221
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
4-[[7-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-7-oxoheptanoyl]amino]-N-[2-methyl-2-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)propyl]benzamide
CID 155308364
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-[(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
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-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide
CID 160534652
1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]ethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-2-[[(2S)-4-[4-[2-[1-ethyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-6-yl]ethoxy]butanoyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-2-[[(2S)-4-[7-[1-ethyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-6-yl]heptanoyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-bromo-2-[[(2S)-4-[7-[1-ethyl-7-oxo-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-6-yl]-7-oxoheptanoyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea
CID 161001795
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]-4-methyl-N-[2-methyl-2-(8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide
CID 159618776
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
4-[(4-acetylmorpholin-2-yl)methoxy]-2-bromo-3-fluorobenzonitrile
CID 166758670
4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87696868

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)CCCCCCCCOc3ccc(CCC(=O)CN(CC4CC4)c4ccc(C#N)c(C(F)(F)F)c4)cc3)CCO2)cn1.
What is the InChIKey of 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?
The InChIKey is XLWLFGPMZSLPDF-RWYGWLOXSA-N. The full InChI is InChI=1S/C49H57BrF3N7O6/c1-33-23-45(44(25-43(33)50)57-48(63)58-46-28-55-34(2)27-56-46)66-32-41-31-59(20-22-65-41)47(62)9-7-5-3-4-6-8-21-64-40-18-13-35(14-19-40)12-17-39(61)30-60(29-36-10-11-36)38-16-15-37(26-54)42(24-38)49(51,52)53/h13-16,18-19,23-25,27-28,36,41H,3-12,17,20-22,29-32H2,1-2H3,(H2,56,57,58,63)/t41-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 976.94 g/mol, XLogP of 10.22, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155308056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).