3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile

C155H157F23N30O7 — CID 167628317

IUPAC3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile
SMILESCC1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)CC1.C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C[C@H](C)O1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCC(F)(F)CC5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C(F)(F)F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCO[C@H](C(F)(F)F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
InChIInChI=1S/C32H35F3N6O.C31H30F6N6O.C31H31F5N6O.C31H33F3N6O2.C30H28F6N6O2/c1-21-5-4-9-40(10-8-21)18-22-11-26-27(28(12-22)32(33,34)35)19-41(30(26)42)25-7-3-6-24(13-25)31(14-23(15-31)17-36)16-29-38-37-20-39(29)2;1-41-18-39-40-27(41)13-29(11-20(12-29)14-38)21-4-2-6-23(10-21)43-17-25-24(28(43)44)8-19(9-26(25)31(35,36)37)15-42-7-3-5-22(16-42)30(32,33)34;1-40-19-38-39-27(40)15-29(13-21(14-29)16-37)22-4-2-5-23(12-22)42-18-25-24(28(42)43)10-20(11-26(25)31(34,35)36)17-41-8-3-6-30(32,33)7-9-41;1-19-14-39(15-20(2)42-19)16-21-7-25-26(27(8-21)31(32,33)34)17-40(29(25)41)24-6-4-5-23(9-24)30(10-22(11-30)13-35)12-28-37-36-18-38(28)3;1-40-17-38-39-26(40)12-28(10-19(11-28)13-37)20-3-2-4-21(9-20)42-15-23-22(27(42)43)7-18(8-24(23)29(31,32)33)14-41-5-6-44-25(16-41)30(34,35)36/h3,6-7,11-13,20-21,23H,4-5,8-10,14-16,18-19H2,1-2H3;2,4,6,8-10,18,20,22H,3,5,7,11-13,15-17H2,1H3;2,4-5,10-12,19,21H,3,6-9,13-15,17-18H2,1H3;4-9,18-20,22H,10-12,14-17H2,1-3H3;2-4,7-9,17,19,25H,5-6,10-12,14-16H2,1H3/t;20?,22-,29?;;19-,20+,22?,30?;19?,25-,28?/m.0..0/s1
InChIKeyNKTBNKZDXKFOJS-QIIYRAIMSA-N
MW2989.12 g/mol
LogP28.43
Rot. Bonds30

About 3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile

3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile (PubChem CID 167628317) has the molecular formula C155H157F23N30O7 and a molecular weight of 2989.12 g/mol. Its IUPAC name is 3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile
PubChem CID167628317
Molecular FormulaC155H157F23N30O7
Molecular Weight2989.12 g/mol
Exact Mass2987.25
IUPAC Name3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile
SMILESCC1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)CC1.C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C[C@H](C)O1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCC(F)(F)CC5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C(F)(F)F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCO[C@H](C(F)(F)F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
InChIInChI=1S/C32H35F3N6O.C31H30F6N6O.C31H31F5N6O.C31H33F3N6O2.C30H28F6N6O2/c1-21-5-4-9-40(10-8-21)18-22-11-26-27(28(12-22)32(33,34)35)19-41(30(26)42)25-7-3-6-24(13-25)31(14-23(15-31)17-36)16-29-38-37-20-39(29)2;1-41-18-39-40-27(41)13-29(11-20(12-29)14-38)21-4-2-6-23(10-21)43-17-25-24(28(43)44)8-19(9-26(25)31(35,36)37)15-42-7-3-5-22(16-42)30(32,33)34;1-40-19-38-39-27(40)15-29(13-21(14-29)16-37)22-4-2-5-23(12-22)42-18-25-24(28(42)43)10-20(11-26(25)31(34,35)36)17-41-8-3-6-30(32,33)7-9-41;1-19-14-39(15-20(2)42-19)16-21-7-25-26(27(8-21)31(32,33)34)17-40(29(25)41)24-6-4-5-23(9-24)30(10-22(11-30)13-35)12-28-37-36-18-38(28)3;1-40-17-38-39-26(40)12-28(10-19(11-28)13-37)20-3-2-4-21(9-20)42-15-23-22(27(42)43)7-18(8-24(23)29(31,32)33)14-41-5-6-44-25(16-41)30(34,35)36/h3,6-7,11-13,20-21,23H,4-5,8-10,14-16,18-19H2,1-2H3;2,4,6,8-10,18,20,22H,3,5,7,11-13,15-17H2,1H3;2,4-5,10-12,19,21H,3,6-9,13-15,17-18H2,1H3;4-9,18-20,22H,10-12,14-17H2,1-3H3;2-4,7-9,17,19,25H,5-6,10-12,14-16H2,1H3/t;20?,22-,29?;;19-,20+,22?,30?;19?,25-,28?/m.0..0/s1
InChIKeyNKTBNKZDXKFOJS-QIIYRAIMSA-N
XLogP28.43
TPSA408.71 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002989.12
LogP ≤ 528.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Analyze 3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155321398
3-[3-[5-[(2,7-dimethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324506
3-[3-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324537
3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile
CID 155324548
3-[3-[5-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324560
6-[[(5S)-6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(6,6-difluoro-1-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155195241
CID 155195243
CID 155195243
(3S)-4,4-difluoro-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-3-carbonitrile;4,4-difluoro-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-3-carbonitrile
CID 155195364
CID 155195366
CID 155195366
3-[3-[5-[2-(2-methylmorpholin-4-yl)propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155321400
3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile
CID 156086413
3-[3-[5-[[(2R,7R)-2,7-dimethyl-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 156624383

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile (CID 167628317) is 3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile is CC1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)CC1.C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C[C@H](C)O1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCC(F)(F)CC5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C(F)(F)F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCO[C@H](C(F)(F)F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.
What is the InChIKey of 3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?
The InChIKey is NKTBNKZDXKFOJS-QIIYRAIMSA-N. The full InChI is InChI=1S/C32H35F3N6O.C31H30F6N6O.C31H31F5N6O.C31H33F3N6O2.C30H28F6N6O2/c1-21-5-4-9-40(10-8-21)18-22-11-26-27(28(12-22)32(33,34)35)19-41(30(26)42)25-7-3-6-24(13-25)31(14-23(15-31)17-36)16-29-38-37-20-39(29)2;1-41-18-39-40-27(41)13-29(11-20(12-29)14-38)21-4-2-6-23(10-21)43-17-25-24(28(43)44)8-19(9-26(25)31(35,36)37)15-42-7-3-5-22(16-42)30(32,33)34;1-40-19-38-39-27(40)15-29(13-21(14-29)16-37)22-4-2-5-23(12-22)42-18-25-24(28(42)43)10-20(11-26(25)31(34,35)36)17-41-8-3-6-30(32,33)7-9-41;1-19-14-39(15-20(2)42-19)16-21-7-25-26(27(8-21)31(32,33)34)17-40(29(25)41)24-6-4-5-23(9-24)30(10-22(11-30)13-35)12-28-37-36-18-38(28)3;1-40-17-38-39-26(40)12-28(10-19(11-28)13-37)20-3-2-4-21(9-20)42-15-23-22(27(42)43)7-18(8-24(23)29(31,32)33)14-41-5-6-44-25(16-41)30(34,35)36/h3,6-7,11-13,20-21,23H,4-5,8-10,14-16,18-19H2,1-2H3;2,4,6,8-10,18,20,22H,3,5,7,11-13,15-17H2,1H3;2,4-5,10-12,19,21H,3,6-9,13-15,17-18H2,1H3;4-9,18-20,22H,10-12,14-17H2,1-3H3;2-4,7-9,17,19,25H,5-6,10-12,14-16H2,1H3/t;20?,22-,29?;;19-,20+,22?,30?;19?,25-,28?/m.0..0/s1.
What are the key properties of 3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?
3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile has a molecular weight of 2989.12 g/mol, XLogP of 28.43, 30 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[(4,4-difluoroazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[3-[5-[(4-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 167628317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).