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

C192H217Br5F15N33O31 — CID 161001795

IUPAC1-[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
SMILESC=C1C=C(C(F)(F)F)c2cc3c(cc2O1)N(C(=O)COCCN1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1)C(C)(C)CC3.C=C1C=C(C(F)(F)F)c2cc3c(cc2O1)N(CCOCCN1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1)C(C)(C)CC3.CCN1CCOc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C(=O)CCCCCC(=O)N1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1.CCN1CCOc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3CCCCCCC(=O)N1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1.CCN1CCOc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3CCOCCCC(=O)N1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1
InChIInChI=1S/C39H43BrF3N7O7.C39H45BrF3N7O6.C38H43BrF3N7O7.C38H42BrF3N6O6.C38H44BrF3N6O5/c1-4-48-10-13-56-33-18-30-26(15-31(33)48)27(39(41,42)43)16-37(53)50(30)36(52)9-7-5-6-8-35(51)49-11-12-55-25(21-49)22-57-32-14-23(2)28(40)17-29(32)46-38(54)47-34-20-44-24(3)19-45-34;1-4-48-11-14-55-34-19-31-27(16-32(34)48)28(39(41,42)43)17-37(52)50(31)10-8-6-5-7-9-36(51)49-12-13-54-26(22-49)23-56-33-15-24(2)29(40)18-30(33)46-38(53)47-35-21-44-25(3)20-45-35;1-4-47-7-13-55-33-18-30-26(15-31(33)47)27(38(40,41)42)16-36(51)49(30)9-11-53-10-5-6-35(50)48-8-12-54-25(21-48)22-56-32-14-23(2)28(39)17-29(32)45-37(52)46-34-20-43-24(3)19-44-34;1-22-12-33(30(15-29(22)39)45-36(50)46-34-18-43-23(2)17-44-34)53-20-26-19-47(9-11-52-26)8-10-51-21-35(49)48-31-16-32-27(14-25(31)6-7-37(48,4)5)28(38(40,41)42)13-24(3)54-32;1-23-14-34(31(17-30(23)39)45-36(49)46-35-20-43-24(2)19-44-35)52-22-27-21-47(9-13-51-27)8-11-50-12-10-48-32-18-33-28(16-26(32)6-7-37(48,4)5)29(38(40,41)42)15-25(3)53-33/h14-20,25H,4-13,21-22H2,1-3H3,(H2,45,46,47,54);15-21,26H,4-14,22-23H2,1-3H3,(H2,45,46,47,53);14-20,25H,4-13,21-22H2,1-3H3,(H2,44,45,46,52);12-18,26H,3,6-11,19-21H2,1-2,4-5H3,(H2,44,45,46,50);14-20,27H,3,6-13,21-22H2,1-2,4-5H3,(H2,44,45,46,49)/t25-;26-;25-;26-;27-/m00000/s1
InChIKeyTVZBRWWQWAHZIU-YKJSDWKYSA-N
MW4167.54 g/mol
LogP35.30
Rot. Bonds59

About 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

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 (PubChem CID 161001795) has the molecular formula C192H217Br5F15N33O31 and a molecular weight of 4167.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID161001795
Molecular FormulaC192H217Br5F15N33O31
Molecular Weight4167.54 g/mol
Exact Mass4160.21
IUPAC Name1-[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
SMILESC=C1C=C(C(F)(F)F)c2cc3c(cc2O1)N(C(=O)COCCN1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1)C(C)(C)CC3.C=C1C=C(C(F)(F)F)c2cc3c(cc2O1)N(CCOCCN1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1)C(C)(C)CC3.CCN1CCOc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C(=O)CCCCCC(=O)N1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1.CCN1CCOc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3CCCCCCC(=O)N1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1.CCN1CCOc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3CCOCCCC(=O)N1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1
InChIInChI=1S/C39H43BrF3N7O7.C39H45BrF3N7O6.C38H43BrF3N7O7.C38H42BrF3N6O6.C38H44BrF3N6O5/c1-4-48-10-13-56-33-18-30-26(15-31(33)48)27(39(41,42)43)16-37(53)50(30)36(52)9-7-5-6-8-35(51)49-11-12-55-25(21-49)22-57-32-14-23(2)28(40)17-29(32)46-38(54)47-34-20-44-24(3)19-45-34;1-4-48-11-14-55-34-19-31-27(16-32(34)48)28(39(41,42)43)17-37(52)50(31)10-8-6-5-7-9-36(51)49-12-13-54-26(22-49)23-56-33-15-24(2)29(40)18-30(33)46-38(53)47-35-21-44-25(3)20-45-35;1-4-47-7-13-55-33-18-30-26(15-31(33)47)27(38(40,41)42)16-36(51)49(30)9-11-53-10-5-6-35(50)48-8-12-54-25(21-48)22-56-32-14-23(2)28(39)17-29(32)45-37(52)46-34-20-43-24(3)19-44-34;1-22-12-33(30(15-29(22)39)45-36(50)46-34-18-43-23(2)17-44-34)53-20-26-19-47(9-11-52-26)8-10-51-21-35(49)48-31-16-32-27(14-25(31)6-7-37(48,4)5)28(38(40,41)42)13-24(3)54-32;1-23-14-34(31(17-30(23)39)45-36(49)46-35-20-43-24(2)19-44-35)52-22-27-21-47(9-13-51-27)8-11-50-12-10-48-32-18-33-28(16-26(32)6-7-37(48,4)5)29(38(40,41)42)15-25(3)53-33/h14-20,25H,4-13,21-22H2,1-3H3,(H2,45,46,47,54);15-21,26H,4-14,22-23H2,1-3H3,(H2,45,46,47,53);14-20,25H,4-13,21-22H2,1-3H3,(H2,44,45,46,52);12-18,26H,3,6-11,19-21H2,1-2,4-5H3,(H2,44,45,46,50);14-20,27H,3,6-13,21-22H2,1-2,4-5H3,(H2,44,45,46,49)/t25-;26-;25-;26-;27-/m00000/s1
InChIKeyTVZBRWWQWAHZIU-YKJSDWKYSA-N
XLogP35.30
TPSA684.44 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds59
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004167.54
LogP ≤ 535.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
CID 161001796
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-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea
CID 155308248
(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid
CID 176978221
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
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
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]-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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C=C(C(F)(F)F)c2cc3c(cc2O1)N(C(=O)COCCN1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1)C(C)(C)CC3.C=C1C=C(C(F)(F)F)c2cc3c(cc2O1)N(CCOCCN1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1)C(C)(C)CC3.CCN1CCOc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C(=O)CCCCCC(=O)N1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1.CCN1CCOc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3CCCCCCC(=O)N1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1.CCN1CCOc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3CCOCCCC(=O)N1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1.
What is the InChIKey of 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?
The InChIKey is TVZBRWWQWAHZIU-YKJSDWKYSA-N. The full InChI is InChI=1S/C39H43BrF3N7O7.C39H45BrF3N7O6.C38H43BrF3N7O7.C38H42BrF3N6O6.C38H44BrF3N6O5/c1-4-48-10-13-56-33-18-30-26(15-31(33)48)27(39(41,42)43)16-37(53)50(30)36(52)9-7-5-6-8-35(51)49-11-12-55-25(21-49)22-57-32-14-23(2)28(40)17-29(32)46-38(54)47-34-20-44-24(3)19-45-34;1-4-48-11-14-55-34-19-31-27(16-32(34)48)28(39(41,42)43)17-37(52)50(31)10-8-6-5-7-9-36(51)49-12-13-54-26(22-49)23-56-33-15-24(2)29(40)18-30(33)46-38(53)47-35-21-44-25(3)20-45-35;1-4-47-7-13-55-33-18-30-26(15-31(33)47)27(38(40,41)42)16-36(51)49(30)9-11-53-10-5-6-35(50)48-8-12-54-25(21-48)22-56-32-14-23(2)28(39)17-29(32)45-37(52)46-34-20-43-24(3)19-44-34;1-22-12-33(30(15-29(22)39)45-36(50)46-34-18-43-23(2)17-44-34)53-20-26-19-47(9-11-52-26)8-10-51-21-35(49)48-31-16-32-27(14-25(31)6-7-37(48,4)5)28(38(40,41)42)13-24(3)54-32;1-23-14-34(31(17-30(23)39)45-36(49)46-35-20-43-24(2)19-44-35)52-22-27-21-47(9-13-51-27)8-11-50-12-10-48-32-18-33-28(16-26(32)6-7-37(48,4)5)29(38(40,41)42)15-25(3)53-33/h14-20,25H,4-13,21-22H2,1-3H3,(H2,45,46,47,54);15-21,26H,4-14,22-23H2,1-3H3,(H2,45,46,47,53);14-20,25H,4-13,21-22H2,1-3H3,(H2,44,45,46,52);12-18,26H,3,6-11,19-21H2,1-2,4-5H3,(H2,44,45,46,50);14-20,27H,3,6-13,21-22H2,1-2,4-5H3,(H2,44,45,46,49)/t25-;26-;25-;26-;27-/m00000/s1.
What are the key properties of 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?
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 has a molecular weight of 4167.54 g/mol, XLogP of 35.30, 59 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161001795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).