N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

C176H177F21N42O27S6 — CID 165091556

IUPACN-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CC(=O)N(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)C4=O)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CN(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4C[C@H](C(O)C(F)(F)F)N(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12
InChIInChI=1S/C31H31F6N7O5S.C30H32F3N7O4S.2C29H28F3N7O5S.C29H30F3N7O4S.C28H28F3N7O4S/c1-4-6-25-39-16(3)26-29(46)40-28(41-44(25)26)21-13-20(9-10-24(21)49-5-2)50(47,48)42-18-11-23(27(45)31(35,36)37)43(15-18)19-8-7-17(14-38)22(12-19)30(32,33)34;1-4-6-26-35-18(3)27-29(41)36-28(37-40(26)27)23-16-22(9-10-25(23)44-5-2)45(42,43)38-20-11-13-39(14-12-20)21-8-7-19(17-34)24(15-21)30(31,32)33;1-4-6-24-34-16(3)26-28(41)35-27(36-39(24)26)21-13-20(9-10-23(21)44-5-2)45(42,43)37-18-11-25(40)38(15-18)19-8-7-17(14-33)22(12-19)29(30,31)32;1-4-6-24-34-16(3)25-27(40)35-26(36-39(24)25)20-14-19(9-10-23(20)44-5-2)45(42,43)37-22-11-12-38(28(22)41)18-8-7-17(15-33)21(13-18)29(30,31)32;1-4-6-25-34-17(3)26-28(40)35-27(36-39(25)26)22-14-21(9-10-24(22)43-5-2)44(41,42)37-19-11-12-38(16-19)20-8-7-18(15-33)23(13-20)29(30,31)32;1-4-6-24-33-16(3)25-27(39)34-26(35-38(24)25)21-12-20(9-10-23(21)42-5-2)43(40,41)36-18-14-37(15-18)19-8-7-17(13-32)22(11-19)28(29,30)31/h7-10,12-13,18,23,27,42,45H,4-6,11,15H2,1-3H3,(H,40,41,46);7-10,15-16,20,38H,4-6,11-14H2,1-3H3,(H,36,37,41);7-10,12-13,18,37H,4-6,11,15H2,1-3H3,(H,35,36,41);7-10,13-14,22,37H,4-6,11-12H2,1-3H3,(H,35,36,40);7-10,13-14,19,37H,4-6,11-12,16H2,1-3H3,(H,35,36,40);7-12,18,36H,4-6,14-15H2,1-3H3,(H,34,35,39)/t18?,23-,27?;;;;;/m1...../s1
InChIKeyWUHRKHWPNWYXPI-GWJHLSQYSA-N
MW3903.98 g/mol
LogP24.50
Rot. Bonds55

About N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 165091556) has the molecular formula C176H177F21N42O27S6 and a molecular weight of 3903.98 g/mol. Its IUPAC name is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID165091556
Molecular FormulaC176H177F21N42O27S6
Molecular Weight3903.98 g/mol
Exact Mass3901.18
IUPAC NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CC(=O)N(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)C4=O)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CN(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4C[C@H](C(O)C(F)(F)F)N(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12
InChIInChI=1S/C31H31F6N7O5S.C30H32F3N7O4S.2C29H28F3N7O5S.C29H30F3N7O4S.C28H28F3N7O4S/c1-4-6-25-39-16(3)26-29(46)40-28(41-44(25)26)21-13-20(9-10-24(21)49-5-2)50(47,48)42-18-11-23(27(45)31(35,36)37)43(15-18)19-8-7-17(14-38)22(12-19)30(32,33)34;1-4-6-26-35-18(3)27-29(41)36-28(37-40(26)27)23-16-22(9-10-25(23)44-5-2)45(42,43)38-20-11-13-39(14-12-20)21-8-7-19(17-34)24(15-21)30(31,32)33;1-4-6-24-34-16(3)26-28(41)35-27(36-39(24)26)21-13-20(9-10-23(21)44-5-2)45(42,43)37-18-11-25(40)38(15-18)19-8-7-17(14-33)22(12-19)29(30,31)32;1-4-6-24-34-16(3)25-27(40)35-26(36-39(24)25)20-14-19(9-10-23(20)44-5-2)45(42,43)37-22-11-12-38(28(22)41)18-8-7-17(15-33)21(13-18)29(30,31)32;1-4-6-25-34-17(3)26-28(40)35-27(36-39(25)26)22-14-21(9-10-24(22)43-5-2)44(41,42)37-19-11-12-38(16-19)20-8-7-18(15-33)23(13-20)29(30,31)32;1-4-6-24-33-16(3)25-27(39)34-26(35-38(24)25)21-12-20(9-10-23(21)42-5-2)43(40,41)36-18-14-37(15-18)19-8-7-17(13-32)22(11-19)28(29,30)31/h7-10,12-13,18,23,27,42,45H,4-6,11,15H2,1-3H3,(H,40,41,46);7-10,15-16,20,38H,4-6,11-14H2,1-3H3,(H,36,37,41);7-10,12-13,18,37H,4-6,11,15H2,1-3H3,(H,35,36,41);7-10,13-14,22,37H,4-6,11-12H2,1-3H3,(H,35,36,40);7-10,13-14,19,37H,4-6,11-12,16H2,1-3H3,(H,35,36,40);7-12,18,36H,4-6,14-15H2,1-3H3,(H,34,35,39)/t18?,23-,27?;;;;;/m1...../s1
InChIKeyWUHRKHWPNWYXPI-GWJHLSQYSA-N
XLogP24.50
TPSA927.25 Ų
H-Bond Donors13
H-Bond Acceptors55
Rotatable Bonds55
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003903.98
LogP ≤ 524.50
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1055

Analyze N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 165091556) is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CC(=O)N(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)C4=O)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CN(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4C[C@H](C(O)C(F)(F)F)N(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12.
What is the InChIKey of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The InChIKey is WUHRKHWPNWYXPI-GWJHLSQYSA-N. The full InChI is InChI=1S/C31H31F6N7O5S.C30H32F3N7O4S.2C29H28F3N7O5S.C29H30F3N7O4S.C28H28F3N7O4S/c1-4-6-25-39-16(3)26-29(46)40-28(41-44(25)26)21-13-20(9-10-24(21)49-5-2)50(47,48)42-18-11-23(27(45)31(35,36)37)43(15-18)19-8-7-17(14-38)22(12-19)30(32,33)34;1-4-6-26-35-18(3)27-29(41)36-28(37-40(26)27)23-16-22(9-10-25(23)44-5-2)45(42,43)38-20-11-13-39(14-12-20)21-8-7-19(17-34)24(15-21)30(31,32)33;1-4-6-24-34-16(3)26-28(41)35-27(36-39(24)26)21-13-20(9-10-23(21)44-5-2)45(42,43)37-18-11-25(40)38(15-18)19-8-7-17(14-33)22(12-19)29(30,31)32;1-4-6-24-34-16(3)25-27(40)35-26(36-39(24)25)20-14-19(9-10-23(20)44-5-2)45(42,43)37-22-11-12-38(28(22)41)18-8-7-17(15-33)21(13-18)29(30,31)32;1-4-6-25-34-17(3)26-28(40)35-27(36-39(25)26)22-14-21(9-10-24(22)43-5-2)44(41,42)37-19-11-12-38(16-19)20-8-7-18(15-33)23(13-20)29(30,31)32;1-4-6-24-33-16(3)25-27(39)34-26(35-38(24)25)21-12-20(9-10-23(21)42-5-2)43(40,41)36-18-14-37(15-18)19-8-7-17(13-32)22(11-19)28(29,30)31/h7-10,12-13,18,23,27,42,45H,4-6,11,15H2,1-3H3,(H,40,41,46);7-10,15-16,20,38H,4-6,11-14H2,1-3H3,(H,36,37,41);7-10,12-13,18,37H,4-6,11,15H2,1-3H3,(H,35,36,41);7-10,13-14,22,37H,4-6,11-12H2,1-3H3,(H,35,36,40);7-10,13-14,19,37H,4-6,11-12,16H2,1-3H3,(H,35,36,40);7-12,18,36H,4-6,14-15H2,1-3H3,(H,34,35,39)/t18?,23-,27?;;;;;/m1...../s1.
What are the key properties of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 3903.98 g/mol, XLogP of 24.50, 55 rotatable bonds, 13 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;N-[(5R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 165091556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).