CID 158537917

C131H131B4F15I490LiN27O12-2 — CID 158537917

IUPAC—
SMILESCOC(=O)Cc1cccnc1C#Cc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.COC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(=O)[O-])n3)cc2)CC1.[Li+]
InChIInChI=1S/C27H28BF3N5O3.C27H24BF3N5O3.C26H27BF3N6O2.C26H26BF3N5O3.C25H27F3N6O.I124.I123.I122.I121.Li/c2*1-39-25(38)15-20-3-2-12-32-23(20)8-9-24-22(27(29,30)31)16-33-26(35-24)34-21-6-4-18(5-7-21)19-10-13-36(14-11-19)28-17-37;28-26(29,30)21-15-33-25(35-23(21)8-7-22-19(14-24(31)38)2-1-11-32-22)34-20-5-3-17(4-6-20)18-9-12-36(13-10-18)27-16-37;28-26(29,30)21-15-32-25(34-23(21)8-7-22-19(14-24(37)38)2-1-11-31-22)33-20-5-3-17(4-6-20)18-9-12-35(13-10-18)27-16-36;26-25(27,28)20-15-32-24(33-19-5-3-16(4-6-19)17-9-12-30-13-10-17)34-22(20)8-7-21-18(14-23(29)35)2-1-11-31-21;1-64(2)66(5)68(7)70(9)72(11)74(13)76(15)78(17)80(19)82(21)84(23)86(25)88(27)90(29)92(31)94(33)96(35)98(37)100(39)102(41)104(43)106(45)108(47)110(49)112(51)114(53)116(55)118(57)120(59)122(61)124(63)123(62)121(60)119(58)117(56)115(54)113(52)111(50)109(48)107(46)105(44)103(42)101(40)99(38)97(36)95(34)93(32)91(30)89(28)87(26)85(24)83(22)81(20)79(18)77(16)75(14)73(12)71(10)69(8)67(6)65(3)4;1-63-65(4)67(6)69(8)71(10)73(12)75(14)77(16)79(18)81(20)83(22)85(24)87(26)89(28)91(30)93(32)95(34)97(36)99(38)101(40)103(42)105(44)107(46)109(48)111(50)113(52)115(54)117(56)119(58)121(60)123(62)122(61)120(59)118(57)116(55)114(53)112(51)110(49)108(47)106(45)104(43)102(41)100(39)98(37)96(35)94(33)92(31)90(29)88(27)86(25)84(23)82(21)80(19)78(17)76(15)74(13)72(11)70(9)68(7)66(5)64(2)3;1-63(2)65(5)67(7)69(9)71(11)73(13)75(15)77(17)79(19)81(21)83(23)85(25)87(27)89(29)91(31)93(33)95(35)97(37)99(39)101(41)103(43)105(45)107(47)109(49)111(51)113(53)115(55)117(57)119(59)121(61)122(62)120(60)118(58)116(56)114(54)112(52)110(50)108(48)106(46)104(44)102(42)100(40)98(38)96(36)94(34)92(32)90(30)88(28)86(26)84(24)82(22)80(20)78(18)76(16)74(14)72(12)70(10)68(8)66(6)64(3)4;1-62-64(4)66(6)68(8)70(10)72(12)74(14)76(16)78(18)80(20)82(22)84(24)86(26)88(28)90(30)92(32)94(34)96(36)98(38)100(40)102(42)104(44)106(46)108(48)110(50)112(52)114(54)116(56)118(58)120(60)121(61)119(59)117(57)115(55)113(53)111(51)109(49)107(47)105(45)103(43)101(41)99(39)97(37)95(35)93(33)91(31)89(29)87(27)85(25)83(23)81(21)79(19)77(17)75(15)73(13)71(11)69(9)67(7)65(5)63(2)3;/h2-7,12,16-17,19H,8-11,13-15H2,1H3,(H,33,34,35);2-7,12,16-17,19H,10-11,13-15H2,1H3,(H,33,34,35);1-6,11,15-16,18H,7-10,12-14H2,(H2,31,38)(H,33,34,35);1-6,11,15-16,18H,7-10,12-14H2,(H,37,38)(H,32,33,34);1-6,11,15,17,30H,7-10,12-14H2,(H2,29,35)(H,32,33,34);;;;;/q;;;;;;-1;;-1;+1/p-1
InChIKeyMFUKLKJFRNMYMG-UHFFFAOYSA-M
MW64793.79 g/mol
LogP441.15
Rot. Bonds283

About CID 158537917

CID 158537917 (PubChem CID 158537917) has the molecular formula C131H131B4F15I490LiN27O12-2 and a molecular weight of 64793.79 g/mol.

Molecular Properties

Compound NameCID 158537917
PubChem CID158537917
Molecular FormulaC131H131B4F15I490LiN27O12-2
Molecular Weight64793.79 g/mol
Exact Mass64793.27
IUPAC Name—
SMILESCOC(=O)Cc1cccnc1C#Cc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.COC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(=O)[O-])n3)cc2)CC1.[Li+]
InChIInChI=1S/C27H28BF3N5O3.C27H24BF3N5O3.C26H27BF3N6O2.C26H26BF3N5O3.C25H27F3N6O.I124.I123.I122.I121.Li/c2*1-39-25(38)15-20-3-2-12-32-23(20)8-9-24-22(27(29,30)31)16-33-26(35-24)34-21-6-4-18(5-7-21)19-10-13-36(14-11-19)28-17-37;28-26(29,30)21-15-33-25(35-23(21)8-7-22-19(14-24(31)38)2-1-11-32-22)34-20-5-3-17(4-6-20)18-9-12-36(13-10-18)27-16-37;28-26(29,30)21-15-32-25(34-23(21)8-7-22-19(14-24(37)38)2-1-11-31-22)33-20-5-3-17(4-6-20)18-9-12-35(13-10-18)27-16-36;26-25(27,28)20-15-32-24(33-19-5-3-16(4-6-19)17-9-12-30-13-10-17)34-22(20)8-7-21-18(14-23(29)35)2-1-11-31-21;1-64(2)66(5)68(7)70(9)72(11)74(13)76(15)78(17)80(19)82(21)84(23)86(25)88(27)90(29)92(31)94(33)96(35)98(37)100(39)102(41)104(43)106(45)108(47)110(49)112(51)114(53)116(55)118(57)120(59)122(61)124(63)123(62)121(60)119(58)117(56)115(54)113(52)111(50)109(48)107(46)105(44)103(42)101(40)99(38)97(36)95(34)93(32)91(30)89(28)87(26)85(24)83(22)81(20)79(18)77(16)75(14)73(12)71(10)69(8)67(6)65(3)4;1-63-65(4)67(6)69(8)71(10)73(12)75(14)77(16)79(18)81(20)83(22)85(24)87(26)89(28)91(30)93(32)95(34)97(36)99(38)101(40)103(42)105(44)107(46)109(48)111(50)113(52)115(54)117(56)119(58)121(60)123(62)122(61)120(59)118(57)116(55)114(53)112(51)110(49)108(47)106(45)104(43)102(41)100(39)98(37)96(35)94(33)92(31)90(29)88(27)86(25)84(23)82(21)80(19)78(17)76(15)74(13)72(11)70(9)68(7)66(5)64(2)3;1-63(2)65(5)67(7)69(9)71(11)73(13)75(15)77(17)79(19)81(21)83(23)85(25)87(27)89(29)91(31)93(33)95(35)97(37)99(39)101(41)103(43)105(45)107(47)109(49)111(51)113(53)115(55)117(57)119(59)121(61)122(62)120(60)118(58)116(56)114(54)112(52)110(50)108(48)106(46)104(44)102(42)100(40)98(38)96(36)94(34)92(32)90(30)88(28)86(26)84(24)82(22)80(20)78(18)76(16)74(14)72(12)70(10)68(8)66(6)64(3)4;1-62-64(4)66(6)68(8)70(10)72(12)74(14)76(16)78(18)80(20)82(22)84(24)86(26)88(28)90(30)92(32)94(34)96(36)98(38)100(40)102(42)104(44)106(46)108(48)110(50)112(52)114(54)116(56)118(58)120(60)121(61)119(59)117(57)115(55)113(53)111(51)109(49)107(47)105(45)103(43)101(41)99(39)97(37)95(35)93(33)91(31)89(29)87(27)85(25)83(23)81(21)79(19)77(17)75(15)73(13)71(11)69(9)67(7)65(5)63(2)3;/h2-7,12,16-17,19H,8-11,13-15H2,1H3,(H,33,34,35);2-7,12,16-17,19H,10-11,13-15H2,1H3,(H,33,34,35);1-6,11,15-16,18H,7-10,12-14H2,(H2,31,38)(H,33,34,35);1-6,11,15-16,18H,7-10,12-14H2,(H,37,38)(H,32,33,34);1-6,11,15,17,30H,7-10,12-14H2,(H2,29,35)(H,32,33,34);;;;;/q;;;;;;-1;;-1;+1/p-1
InChIKeyMFUKLKJFRNMYMG-UHFFFAOYSA-M
XLogP441.15
TPSA525.68 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds283
Heavy Atoms680
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 50064793.79
LogP ≤ 5441.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

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Related Compounds

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CID 158037646
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CID 158176666
Tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
CID 158252979
CID 158315047
CID 158315047
CID 158394259
CID 158394259
CID 158446794
CID 158446794
CID 158857319
CID 158857319
CID 158896992
CID 158896992

Frequently Asked Questions

What is the IUPAC name of CID 158537917?
The IUPAC name of CID 158537917 (CID 158537917) is not available.
What is the SMILES notation for CID 158537917?
The canonical SMILES for CID 158537917 is COC(=O)Cc1cccnc1C#Cc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.COC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(=O)[O-])n3)cc2)CC1.[Li+].
What is the InChIKey of CID 158537917?
The InChIKey is MFUKLKJFRNMYMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28BF3N5O3.C27H24BF3N5O3.C26H27BF3N6O2.C26H26BF3N5O3.C25H27F3N6O.I124.I123.I122.I121.Li/c2*1-39-25(38)15-20-3-2-12-32-23(20)8-9-24-22(27(29,30)31)16-33-26(35-24)34-21-6-4-18(5-7-21)19-10-13-36(14-11-19)28-17-37;28-26(29,30)21-15-33-25(35-23(21)8-7-22-19(14-24(31)38)2-1-11-32-22)34-20-5-3-17(4-6-20)18-9-12-36(13-10-18)27-16-37;28-26(29,30)21-15-32-25(34-23(21)8-7-22-19(14-24(37)38)2-1-11-31-22)33-20-5-3-17(4-6-20)18-9-12-35(13-10-18)27-16-36;26-25(27,28)20-15-32-24(33-19-5-3-16(4-6-19)17-9-12-30-13-10-17)34-22(20)8-7-21-18(14-23(29)35)2-1-11-31-21;1-64(2)66(5)68(7)70(9)72(11)74(13)76(15)78(17)80(19)82(21)84(23)86(25)88(27)90(29)92(31)94(33)96(35)98(37)100(39)102(41)104(43)106(45)108(47)110(49)112(51)114(53)116(55)118(57)120(59)122(61)124(63)123(62)121(60)119(58)117(56)115(54)113(52)111(50)109(48)107(46)105(44)103(42)101(40)99(38)97(36)95(34)93(32)91(30)89(28)87(26)85(24)83(22)81(20)79(18)77(16)75(14)73(12)71(10)69(8)67(6)65(3)4;1-63-65(4)67(6)69(8)71(10)73(12)75(14)77(16)79(18)81(20)83(22)85(24)87(26)89(28)91(30)93(32)95(34)97(36)99(38)101(40)103(42)105(44)107(46)109(48)111(50)113(52)115(54)117(56)119(58)121(60)123(62)122(61)120(59)118(57)116(55)114(53)112(51)110(49)108(47)106(45)104(43)102(41)100(39)98(37)96(35)94(33)92(31)90(29)88(27)86(25)84(23)82(21)80(19)78(17)76(15)74(13)72(11)70(9)68(7)66(5)64(2)3;1-63(2)65(5)67(7)69(9)71(11)73(13)75(15)77(17)79(19)81(21)83(23)85(25)87(27)89(29)91(31)93(33)95(35)97(37)99(39)101(41)103(43)105(45)107(47)109(49)111(51)113(53)115(55)117(57)119(59)121(61)122(62)120(60)118(58)116(56)114(54)112(52)110(50)108(48)106(46)104(44)102(42)100(40)98(38)96(36)94(34)92(32)90(30)88(28)86(26)84(24)82(22)80(20)78(18)76(16)74(14)72(12)70(10)68(8)66(6)64(3)4;1-62-64(4)66(6)68(8)70(10)72(12)74(14)76(16)78(18)80(20)82(22)84(24)86(26)88(28)90(30)92(32)94(34)96(36)98(38)100(40)102(42)104(44)106(46)108(48)110(50)112(52)114(54)116(56)118(58)120(60)121(61)119(59)117(57)115(55)113(53)111(51)109(49)107(47)105(45)103(43)101(41)99(39)97(37)95(35)93(33)91(31)89(29)87(27)85(25)83(23)81(21)79(19)77(17)75(15)73(13)71(11)69(9)67(7)65(5)63(2)3;/h2-7,12,16-17,19H,8-11,13-15H2,1H3,(H,33,34,35);2-7,12,16-17,19H,10-11,13-15H2,1H3,(H,33,34,35);1-6,11,15-16,18H,7-10,12-14H2,(H2,31,38)(H,33,34,35);1-6,11,15-16,18H,7-10,12-14H2,(H,37,38)(H,32,33,34);1-6,11,15,17,30H,7-10,12-14H2,(H2,29,35)(H,32,33,34);;;;;/q;;;;;;-1;;-1;+1/p-1.
What are the key properties of CID 158537917?
CID 158537917 has a molecular weight of 64793.79 g/mol, XLogP of 441.15, 283 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158537917 is sourced from PubChem (CID 158537917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).