2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C222H246F3N45O25 — CID 161268550

IUPAC2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccc(C#N)cc6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccc(OC)cc6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C#N)c6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C(F)(F)F)c6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccccc6C)O5)cc4)CC3)cc2)c1=O.[C-]#[N+]c1ccccc1[C@]1(Cn2cccn2)OC[C@@H](COc2ccc(N3CCN(c4ccc(-n5cnn(C(C)CC)c5=O)cc4)CC3)cc2)O1
InChIInChI=1S/C37H40F3N7O4.3C37H40N8O4.C37H43N7O5.C37H43N7O4/c1-3-27(2)47-35(48)46(26-42-47)32-10-8-30(9-11-32)43-18-20-44(21-19-43)31-12-14-33(15-13-31)49-23-34-24-50-36(51-34,25-45-17-5-16-41-45)28-6-4-7-29(22-28)37(38,39)40;1-4-28(2)45-36(46)44(27-40-45)31-12-10-29(11-13-31)41-20-22-42(23-21-41)30-14-16-32(17-15-30)47-24-33-25-48-37(49-33,26-43-19-7-18-39-43)34-8-5-6-9-35(34)38-3;1-3-28(2)45-36(46)44(27-40-45)33-11-9-31(10-12-33)41-19-21-42(22-20-41)32-13-15-34(16-14-32)47-24-35-25-48-37(49-35,26-43-18-4-17-39-43)30-7-5-29(23-38)6-8-30;1-3-28(2)45-36(46)44(27-40-45)33-10-8-31(9-11-33)41-18-20-42(21-19-41)32-12-14-34(15-13-32)47-24-35-25-48-37(49-35,26-43-17-5-16-39-43)30-7-4-6-29(22-30)23-38;1-4-28(2)44-36(45)43(27-39-44)32-10-8-30(9-11-32)40-20-22-41(23-21-40)31-12-16-34(17-13-31)47-24-35-25-48-37(49-35,26-42-19-5-18-38-42)29-6-14-33(46-3)15-7-29;1-4-29(3)44-36(45)43(27-39-44)32-12-10-30(11-13-32)40-20-22-41(23-21-40)31-14-16-33(17-15-31)46-24-34-25-47-37(48-34,26-42-19-7-18-38-42)35-9-6-5-8-28(35)2/h4-17,22,26-27,34H,3,18-21,23-25H2,1-2H3;5-19,27-28,33H,4,20-26H2,1-2H3;4-18,27-28,35H,3,19-22,24-26H2,1-2H3;4-17,22,27-28,35H,3,18-21,24-26H2,1-2H3;5-19,27-28,35H,4,20-26H2,1-3H3;5-19,27,29,34H,4,20-26H2,1-3H3/t27?,34-,36-;28?,33-,37-;3*28?,35-,37-;29?,34-,37-/m111111/s1
InChIKeyVDMVYWIWYDOOMT-NMRWLPIBSA-N
MW4001.69 g/mol
LogP30.88
Rot. Bonds67

About 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 161268550) has the molecular formula C222H246F3N45O25 and a molecular weight of 4001.69 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID161268550
Molecular FormulaC222H246F3N45O25
Molecular Weight4001.69 g/mol
Exact Mass3998.93
IUPAC Name2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccc(C#N)cc6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccc(OC)cc6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C#N)c6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C(F)(F)F)c6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccccc6C)O5)cc4)CC3)cc2)c1=O.[C-]#[N+]c1ccccc1[C@]1(Cn2cccn2)OC[C@@H](COc2ccc(N3CCN(c4ccc(-n5cnn(C(C)CC)c5=O)cc4)CC3)cc2)O1
InChIInChI=1S/C37H40F3N7O4.3C37H40N8O4.C37H43N7O5.C37H43N7O4/c1-3-27(2)47-35(48)46(26-42-47)32-10-8-30(9-11-32)43-18-20-44(21-19-43)31-12-14-33(15-13-31)49-23-34-24-50-36(51-34,25-45-17-5-16-41-45)28-6-4-7-29(22-28)37(38,39)40;1-4-28(2)45-36(46)44(27-40-45)31-12-10-29(11-13-31)41-20-22-42(23-21-41)30-14-16-32(17-15-30)47-24-33-25-48-37(49-33,26-43-19-7-18-39-43)34-8-5-6-9-35(34)38-3;1-3-28(2)45-36(46)44(27-40-45)33-11-9-31(10-12-33)41-19-21-42(22-20-41)32-13-15-34(16-14-32)47-24-35-25-48-37(49-35,26-43-18-4-17-39-43)30-7-5-29(23-38)6-8-30;1-3-28(2)45-36(46)44(27-40-45)33-10-8-31(9-11-33)41-18-20-42(21-19-41)32-12-14-34(15-13-32)47-24-35-25-48-37(49-35,26-43-17-5-16-39-43)30-7-4-6-29(22-30)23-38;1-4-28(2)44-36(45)43(27-39-44)32-10-8-30(9-11-32)40-20-22-41(23-21-40)31-12-16-34(17-13-31)47-24-35-25-48-37(49-35,26-42-19-5-18-38-42)29-6-14-33(46-3)15-7-29;1-4-29(3)44-36(45)43(27-39-44)32-12-10-30(11-13-32)40-20-22-41(23-21-40)31-14-16-33(17-15-31)46-24-34-25-47-37(48-34,26-42-19-7-18-38-42)35-9-6-5-8-28(35)2/h4-17,22,26-27,34H,3,18-21,23-25H2,1-2H3;5-19,27-28,33H,4,20-26H2,1-2H3;4-18,27-28,35H,3,19-22,24-26H2,1-2H3;4-17,22,27-28,35H,3,18-21,24-26H2,1-2H3;5-19,27-28,35H,4,20-26H2,1-3H3;5-19,27,29,34H,4,20-26H2,1-3H3/t27?,34-,36-;28?,33-,37-;3*28?,35-,37-;29?,34-,37-/m111111/s1
InChIKeyVDMVYWIWYDOOMT-NMRWLPIBSA-N
XLogP30.88
TPSA612.03 Ų
H-Bond Donors
H-Bond Acceptors69
Rotatable Bonds67
Heavy Atoms295
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004001.69
LogP ≤ 530.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1069

Analyze 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 161268550) is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccc(C#N)cc6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccc(OC)cc6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C#N)c6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C(F)(F)F)c6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccccc6C)O5)cc4)CC3)cc2)c1=O.[C-]#[N+]c1ccccc1[C@]1(Cn2cccn2)OC[C@@H](COc2ccc(N3CCN(c4ccc(-n5cnn(C(C)CC)c5=O)cc4)CC3)cc2)O1.
What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is VDMVYWIWYDOOMT-NMRWLPIBSA-N. The full InChI is InChI=1S/C37H40F3N7O4.3C37H40N8O4.C37H43N7O5.C37H43N7O4/c1-3-27(2)47-35(48)46(26-42-47)32-10-8-30(9-11-32)43-18-20-44(21-19-43)31-12-14-33(15-13-31)49-23-34-24-50-36(51-34,25-45-17-5-16-41-45)28-6-4-7-29(22-28)37(38,39)40;1-4-28(2)45-36(46)44(27-40-45)31-12-10-29(11-13-31)41-20-22-42(23-21-41)30-14-16-32(17-15-30)47-24-33-25-48-37(49-33,26-43-19-7-18-39-43)34-8-5-6-9-35(34)38-3;1-3-28(2)45-36(46)44(27-40-45)33-11-9-31(10-12-33)41-19-21-42(22-20-41)32-13-15-34(16-14-32)47-24-35-25-48-37(49-35,26-43-18-4-17-39-43)30-7-5-29(23-38)6-8-30;1-3-28(2)45-36(46)44(27-40-45)33-10-8-31(9-11-33)41-18-20-42(21-19-41)32-12-14-34(15-13-32)47-24-35-25-48-37(49-35,26-43-17-5-16-39-43)30-7-4-6-29(22-30)23-38;1-4-28(2)44-36(45)43(27-39-44)32-10-8-30(9-11-32)40-20-22-41(23-21-40)31-12-16-34(17-13-31)47-24-35-25-48-37(49-35,26-42-19-5-18-38-42)29-6-14-33(46-3)15-7-29;1-4-29(3)44-36(45)43(27-39-44)32-12-10-30(11-13-32)40-20-22-41(23-21-40)31-14-16-33(17-15-31)46-24-34-25-47-37(48-34,26-42-19-7-18-38-42)35-9-6-5-8-28(35)2/h4-17,22,26-27,34H,3,18-21,23-25H2,1-2H3;5-19,27-28,33H,4,20-26H2,1-2H3;4-18,27-28,35H,3,19-22,24-26H2,1-2H3;4-17,22,27-28,35H,3,18-21,24-26H2,1-2H3;5-19,27-28,35H,4,20-26H2,1-3H3;5-19,27,29,34H,4,20-26H2,1-3H3/t27?,34-,36-;28?,33-,37-;3*28?,35-,37-;29?,34-,37-/m111111/s1.
What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 4001.69 g/mol, XLogP of 30.88, 67 rotatable bonds, 0 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(4-methoxyphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;3-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;4-[(2S,4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-2-yl]benzonitrile;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 161268550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).