3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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

C159H161F18N31O6 — CID 167642937

IUPAC3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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
SMILESCC1CCCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6C(C5)C6(F)F)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCCC(C)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCc6ncccc6C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNC5COC(C)(C)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
InChIInChI=1S/C33H30F3N7O.C32H34F4N6O.C32H35F3N6O.C31H29F5N6O.C31H33F3N6O2/c1-41-20-39-40-30(41)15-32(13-22(14-32)16-37)24-5-2-6-25(12-24)43-19-27-26(31(43)44)10-21(11-28(27)33(34,35)36)17-42-9-7-29-23(18-42)4-3-8-38-29;1-30(33)8-3-4-9-41(19-30)17-21-10-25-26(27(11-21)32(34,35)36)18-42(29(25)43)24-7-5-6-23(12-24)31(13-22(14-31)16-37)15-28-39-38-20-40(28)2;1-21-6-3-4-9-40(17-21)18-22-10-26-27(28(11-22)32(33,34)35)19-41(30(26)42)25-8-5-7-24(12-25)31(13-23(14-31)16-36)15-29-38-37-20-39(29)2;1-40-17-38-39-27(40)12-29(10-19(11-29)13-37)20-3-2-4-21(9-20)42-15-23-22(28(42)43)7-18(8-25(23)31(34,35)36)14-41-6-5-24-26(16-41)30(24,32)33;1-29(2)12-22(17-42-29)36-15-19-7-24-25(26(8-19)31(32,33)34)16-40(28(24)41)23-6-4-5-21(9-23)30(10-20(11-30)14-35)13-27-38-37-18-39(27)3/h2-6,8,10-12,20,22H,7,9,13-15,17-19H2,1H3;5-7,10-12,20,22H,3-4,8-9,13-15,17-19H2,1-2H3;5,7-8,10-12,20-21,23H,3-4,6,9,13-15,17-19H2,1-2H3;2-4,7-9,17,19,24,26H,5-6,10-12,14-16H2,1H3;4-9,18,20,22,36H,10-13,15-17H2,1-3H3
InChIKeyPKTNKYYZLYRZEH-UHFFFAOYSA-N
MW2944.21 g/mol
LogP28.08
Rot. Bonds31

About 3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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 (PubChem CID 167642937) has the molecular formula C159H161F18N31O6 and a molecular weight of 2944.21 g/mol. Its IUPAC name is 3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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.

Molecular Properties

Compound Name3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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
PubChem CID167642937
Molecular FormulaC159H161F18N31O6
Molecular Weight2944.21 g/mol
Exact Mass2942.30
IUPAC Name3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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
SMILESCC1CCCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6C(C5)C6(F)F)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCCC(C)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCc6ncccc6C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNC5COC(C)(C)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
InChIInChI=1S/C33H30F3N7O.C32H34F4N6O.C32H35F3N6O.C31H29F5N6O.C31H33F3N6O2/c1-41-20-39-40-30(41)15-32(13-22(14-32)16-37)24-5-2-6-25(12-24)43-19-27-26(31(43)44)10-21(11-28(27)33(34,35)36)17-42-9-7-29-23(18-42)4-3-8-38-29;1-30(33)8-3-4-9-41(19-30)17-21-10-25-26(27(11-21)32(34,35)36)18-42(29(25)43)24-7-5-6-23(12-24)31(13-22(14-31)16-37)15-28-39-38-20-40(28)2;1-21-6-3-4-9-40(17-21)18-22-10-26-27(28(11-22)32(33,34)35)19-41(30(26)42)25-8-5-7-24(12-25)31(13-23(14-31)16-36)15-29-38-37-20-39(29)2;1-40-17-38-39-27(40)12-29(10-19(11-29)13-37)20-3-2-4-21(9-20)42-15-23-22(28(42)43)7-18(8-25(23)31(34,35)36)14-41-6-5-24-26(16-41)30(24,32)33;1-29(2)12-22(17-42-29)36-15-19-7-24-25(26(8-19)31(32,33)34)16-40(28(24)41)23-6-4-5-21(9-23)30(10-20(11-30)14-35)13-27-38-37-18-39(27)3/h2-6,8,10-12,20,22H,7,9,13-15,17-19H2,1H3;5-7,10-12,20,22H,3-4,8-9,13-15,17-19H2,1-2H3;5,7-8,10-12,20-21,23H,3-4,6,9,13-15,17-19H2,1-2H3;2-4,7-9,17,19,24,26H,5-6,10-12,14-16H2,1H3;4-9,18,20,22,36H,10-13,15-17H2,1-3H3
InChIKeyPKTNKYYZLYRZEH-UHFFFAOYSA-N
XLogP28.08
TPSA421.16 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds31
Heavy Atoms214
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002944.21
LogP ≤ 528.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Analyze 3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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?
The IUPAC name of 3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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 (CID 167642937) is 3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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.
What is the SMILES notation for 3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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?
The canonical SMILES for 3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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 is CC1CCCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6C(C5)C6(F)F)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCCC(C)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCc6ncccc6C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNC5COC(C)(C)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.
What is the InChIKey of 3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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?
The InChIKey is PKTNKYYZLYRZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O.C32H34F4N6O.C32H35F3N6O.C31H29F5N6O.C31H33F3N6O2/c1-41-20-39-40-30(41)15-32(13-22(14-32)16-37)24-5-2-6-25(12-24)43-19-27-26(31(43)44)10-21(11-28(27)33(34,35)36)17-42-9-7-29-23(18-42)4-3-8-38-29;1-30(33)8-3-4-9-41(19-30)17-21-10-25-26(27(11-21)32(34,35)36)18-42(29(25)43)24-7-5-6-23(12-24)31(13-22(14-31)16-37)15-28-39-38-20-40(28)2;1-21-6-3-4-9-40(17-21)18-22-10-26-27(28(11-22)32(33,34)35)19-41(30(26)42)25-8-5-7-24(12-25)31(13-23(14-31)16-36)15-29-38-37-20-39(29)2;1-40-17-38-39-27(40)12-29(10-19(11-29)13-37)20-3-2-4-21(9-20)42-15-23-22(28(42)43)7-18(8-25(23)31(34,35)36)14-41-6-5-24-26(16-41)30(24,32)33;1-29(2)12-22(17-42-29)36-15-19-7-24-25(26(8-19)31(32,33)34)16-40(28(24)41)23-6-4-5-21(9-23)30(10-20(11-30)14-35)13-27-38-37-18-39(27)3/h2-6,8,10-12,20,22H,7,9,13-15,17-19H2,1H3;5-7,10-12,20,22H,3-4,8-9,13-15,17-19H2,1-2H3;5,7-8,10-12,20-21,23H,3-4,6,9,13-15,17-19H2,1-2H3;2-4,7-9,17,19,24,26H,5-6,10-12,14-16H2,1H3;4-9,18,20,22,36H,10-13,15-17H2,1-3H3.
What are the key properties of 3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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 has a molecular weight of 2944.21 g/mol, XLogP of 28.08, 31 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[(7,7-difluoro-3-azabicyclo[4.1.0]heptan-3-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[[(5,5-dimethyloxolan-3-yl)amino]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-[(3-fluoro-3-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-[3-[5-[(3-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 is sourced from PubChem (CID 167642937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).