(2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C209H209F24N39O24 — CID 158407473

IUPAC(2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCCN1C(=O)CN(CCCCCO[C@@](C)(COc2ccc(C#N)cc2)C(=O)Nc2ccc(C#N)c(C)c2)c2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21.C[C@H]1CCC(C(OCCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.C[C@H]1CCC(C(OCCCCOCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.C[C@H]1CCC(C(OCCOCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.Cc1nc(-c2ncn[nH]2)ccc1-c1cnc2c(n1)N(CCCCCO[C@@](C)(COc1ccc(C#N)cc1)C(=O)Cc1ccc(C#N)c(C(F)(F)F)c1)C(=O)CN2
InChIInChI=1S/C44H45F7N6O5.C43H43F7N6O6.C43H45F7N6O5.C40H41N11O4.C39H35F3N10O4/c1-26-11-16-37(57(26)28-13-15-35-31(24-28)33(43(46,47)48)25-38(58)52-35)40(44(49,50)51)62-21-7-3-2-4-10-39(59)55-17-19-56(20-18-55)42(61)32-22-27(12-14-34(32)45)23-36-29-8-5-6-9-30(29)41(60)54-53-36;1-25-8-13-36(56(25)27-10-12-34-30(23-27)32(42(45,46)47)24-37(57)51-34)39(43(48,49)50)62-20-19-61-18-4-7-38(58)54-14-16-55(17-15-54)41(60)31-21-26(9-11-33(31)44)22-35-28-5-2-3-6-29(28)40(59)53-52-35;1-26-8-13-37(56(26)28-10-12-35-31(24-28)33(42(45,46)47)25-38(57)51-35)39(43(48,49)50)61-20-5-4-19-60-21-18-54-14-16-55(17-15-54)41(59)32-22-27(9-11-34(32)44)23-36-29-6-2-3-7-30(29)40(58)53-52-36;1-5-51-35(52)23-50(37-38(51)48-34(22-43-37)32-15-16-33(46-27(32)3)36-44-25-45-49-36)17-7-6-8-18-55-40(4,24-54-31-13-9-28(20-41)10-14-31)39(53)47-30-12-11-29(21-42)26(2)19-30;1-24-29(12-13-31(49-24)35-47-23-48-51-35)32-20-45-36-37(50-32)52(34(54)21-46-36)14-4-3-5-15-56-38(2,22-55-28-10-7-25(18-43)8-11-28)33(53)17-26-6-9-27(19-44)30(16-26)39(40,41)42/h5-6,8-9,12-15,22,24-26,37,40H,2-4,7,10-11,16-21,23H2,1H3,(H,52,58)(H,54,60);2-3,5-6,9-12,21,23-25,36,39H,4,7-8,13-20,22H2,1H3,(H,51,57)(H,53,59);2-3,6-7,9-12,22,24-26,37,39H,4-5,8,13-21,23H2,1H3,(H,51,57)(H,53,58);9-16,19,22,25H,5-8,17-18,23-24H2,1-4H3,(H,47,53)(H,44,45,49);6-13,16,20,23H,3-5,14-15,17,21-22H2,1-2H3,(H,45,46)(H,47,48,51)/t26-,37?,40?;25-,36?,39?;26-,37?,39?;40-;38-/m00000/s1
InChIKeyGYWNSWURMNLWRQ-INMGNTPGSA-N
MW4107.17 g/mol
LogP32.93
Rot. Bonds70

About (2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

(2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 158407473) has the molecular formula C209H209F24N39O24 and a molecular weight of 4107.17 g/mol. Its IUPAC name is (2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name(2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID158407473
Molecular FormulaC209H209F24N39O24
Molecular Weight4107.17 g/mol
Exact Mass4104.59
IUPAC Name(2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCCN1C(=O)CN(CCCCCO[C@@](C)(COc2ccc(C#N)cc2)C(=O)Nc2ccc(C#N)c(C)c2)c2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21.C[C@H]1CCC(C(OCCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.C[C@H]1CCC(C(OCCCCOCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.C[C@H]1CCC(C(OCCOCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.Cc1nc(-c2ncn[nH]2)ccc1-c1cnc2c(n1)N(CCCCCO[C@@](C)(COc1ccc(C#N)cc1)C(=O)Cc1ccc(C#N)c(C(F)(F)F)c1)C(=O)CN2
InChIInChI=1S/C44H45F7N6O5.C43H43F7N6O6.C43H45F7N6O5.C40H41N11O4.C39H35F3N10O4/c1-26-11-16-37(57(26)28-13-15-35-31(24-28)33(43(46,47)48)25-38(58)52-35)40(44(49,50)51)62-21-7-3-2-4-10-39(59)55-17-19-56(20-18-55)42(61)32-22-27(12-14-34(32)45)23-36-29-8-5-6-9-30(29)41(60)54-53-36;1-25-8-13-36(56(25)27-10-12-34-30(23-27)32(42(45,46)47)24-37(57)51-34)39(43(48,49)50)62-20-19-61-18-4-7-38(58)54-14-16-55(17-15-54)41(60)31-21-26(9-11-33(31)44)22-35-28-5-2-3-6-29(28)40(59)53-52-35;1-26-8-13-37(56(26)28-10-12-35-31(24-28)33(42(45,46)47)25-38(57)51-35)39(43(48,49)50)61-20-5-4-19-60-21-18-54-14-16-55(17-15-54)41(59)32-22-27(9-11-34(32)44)23-36-29-6-2-3-7-30(29)40(58)53-52-36;1-5-51-35(52)23-50(37-38(51)48-34(22-43-37)32-15-16-33(46-27(32)3)36-44-25-45-49-36)17-7-6-8-18-55-40(4,24-54-31-13-9-28(20-41)10-14-31)39(53)47-30-12-11-29(21-42)26(2)19-30;1-24-29(12-13-31(49-24)35-47-23-48-51-35)32-20-45-36-37(50-32)52(34(54)21-46-36)14-4-3-5-15-56-38(2,22-55-28-10-7-25(18-43)8-11-28)33(53)17-26-6-9-27(19-44)30(16-26)39(40,41)42/h5-6,8-9,12-15,22,24-26,37,40H,2-4,7,10-11,16-21,23H2,1H3,(H,52,58)(H,54,60);2-3,5-6,9-12,21,23-25,36,39H,4,7-8,13-20,22H2,1H3,(H,51,57)(H,53,59);2-3,6-7,9-12,22,24-26,37,39H,4-5,8,13-21,23H2,1H3,(H,51,57)(H,53,58);9-16,19,22,25H,5-8,17-18,23-24H2,1-4H3,(H,47,53)(H,44,45,49);6-13,16,20,23H,3-5,14-15,17,21-22H2,1-2H3,(H,45,46)(H,47,48,51)/t26-,37?,40?;25-,36?,39?;26-,37?,39?;40-;38-/m00000/s1
InChIKeyGYWNSWURMNLWRQ-INMGNTPGSA-N
XLogP32.93
TPSA791.11 Ų
H-Bond Donors10
H-Bond Acceptors47
Rotatable Bonds70
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004107.17
LogP ≤ 532.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1047

Analyze (2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of (2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 158407473) is (2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for (2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for (2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is CCN1C(=O)CN(CCCCCO[C@@](C)(COc2ccc(C#N)cc2)C(=O)Nc2ccc(C#N)c(C)c2)c2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21.C[C@H]1CCC(C(OCCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.C[C@H]1CCC(C(OCCCCOCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.C[C@H]1CCC(C(OCCOCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.Cc1nc(-c2ncn[nH]2)ccc1-c1cnc2c(n1)N(CCCCCO[C@@](C)(COc1ccc(C#N)cc1)C(=O)Cc1ccc(C#N)c(C(F)(F)F)c1)C(=O)CN2.
What is the InChIKey of (2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is GYWNSWURMNLWRQ-INMGNTPGSA-N. The full InChI is InChI=1S/C44H45F7N6O5.C43H43F7N6O6.C43H45F7N6O5.C40H41N11O4.C39H35F3N10O4/c1-26-11-16-37(57(26)28-13-15-35-31(24-28)33(43(46,47)48)25-38(58)52-35)40(44(49,50)51)62-21-7-3-2-4-10-39(59)55-17-19-56(20-18-55)42(61)32-22-27(12-14-34(32)45)23-36-29-8-5-6-9-30(29)41(60)54-53-36;1-25-8-13-36(56(25)27-10-12-34-30(23-27)32(42(45,46)47)24-37(57)51-34)39(43(48,49)50)62-20-19-61-18-4-7-38(58)54-14-16-55(17-15-54)41(60)31-21-26(9-11-33(31)44)22-35-28-5-2-3-6-29(28)40(59)53-52-35;1-26-8-13-37(56(26)28-10-12-35-31(24-28)33(42(45,46)47)25-38(57)51-35)39(43(48,49)50)61-20-5-4-19-60-21-18-54-14-16-55(17-15-54)41(59)32-22-27(9-11-34(32)44)23-36-29-6-2-3-7-30(29)40(58)53-52-36;1-5-51-35(52)23-50(37-38(51)48-34(22-43-37)32-15-16-33(46-27(32)3)36-44-25-45-49-36)17-7-6-8-18-55-40(4,24-54-31-13-9-28(20-41)10-14-31)39(53)47-30-12-11-29(21-42)26(2)19-30;1-24-29(12-13-31(49-24)35-47-23-48-51-35)32-20-45-36-37(50-32)52(34(54)21-46-36)14-4-3-5-15-56-38(2,22-55-28-10-7-25(18-43)8-11-28)33(53)17-26-6-9-27(19-44)30(16-26)39(40,41)42/h5-6,8-9,12-15,22,24-26,37,40H,2-4,7,10-11,16-21,23H2,1H3,(H,52,58)(H,54,60);2-3,5-6,9-12,21,23-25,36,39H,4,7-8,13-20,22H2,1H3,(H,51,57)(H,53,59);2-3,6-7,9-12,22,24-26,37,39H,4-5,8,13-21,23H2,1H3,(H,51,57)(H,53,58);9-16,19,22,25H,5-8,17-18,23-24H2,1-4H3,(H,47,53)(H,44,45,49);6-13,16,20,23H,3-5,14-15,17,21-22H2,1-2H3,(H,45,46)(H,47,48,51)/t26-,37?,40?;25-,36?,39?;26-,37?,39?;40-;38-/m00000/s1.
What are the key properties of (2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
(2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 4107.17 g/mol, XLogP of 32.93, 70 rotatable bonds, 10 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyano-3-methylphenyl)-3-(4-cyanophenoxy)-2-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]-2-methylpropanamide;4-[(3S)-4-(4-cyanophenoxy)-3-methyl-3-[5-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]pentoxy]-2-oxobutyl]-2-(trifluoromethyl)benzonitrile;4-[[4-fluoro-3-[4-[2-[4-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]butoxy]ethyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[4-[2-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]ethoxy]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[7-[2,2,2-trifluoro-1-[(5S)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethoxy]heptanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 158407473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).