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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile

C157H165F15N30O10 — CID 167543688

IUPAC3-[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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile
SMILESCC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)CC(C)O1.CC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)CCO1.CC1COCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC6COC(C6)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6CCC(C5)O6)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
InChIInChI=1S/C32H33F3N6O2.C32H35F3N6O2.C31H31F3N6O2.2C31H33F3N6O2/c1-39-19-37-38-29(39)14-31(12-21(13-31)15-36)22-3-2-4-23(11-22)41-18-27-26(30(41)42)9-20(10-28(27)32(33,34)35)16-40-8-7-24-5-6-25(17-40)43-24;1-20-7-8-40(16-21(2)43-20)17-22-9-26-27(28(10-22)32(33,34)35)18-41(30(26)42)25-6-4-5-24(11-25)31(12-23(13-31)15-36)14-29-38-37-19-39(29)3;1-38-18-36-37-28(38)11-30(9-21(10-30)12-35)22-3-2-4-23(8-22)40-16-26-25(29(40)41)6-19(7-27(26)31(32,33)34)13-39-14-20-5-24(15-39)42-17-20;1-20-15-39(6-7-42-18-20)16-21-8-25-26(27(9-21)31(32,33)34)17-40(29(25)41)24-5-3-4-23(10-24)30(11-22(12-30)14-35)13-28-37-36-19-38(28)2;1-20-6-7-39(8-9-42-20)17-21-10-25-26(27(11-21)31(32,33)34)18-40(29(25)41)24-5-3-4-23(12-24)30(13-22(14-30)16-35)15-28-37-36-19-38(28)2/h2-4,9-11,19,21,24-25H,5-8,12-14,16-18H2,1H3;4-6,9-11,19-21,23H,7-8,12-14,16-18H2,1-3H3;2-4,6-8,18,20-21,24H,5,9-11,13-17H2,1H3;3-5,8-10,19-20,22H,6-7,11-13,15-18H2,1-2H3;3-5,10-12,19-20,22H,6-9,13-15,17-18H2,1-2H3
InChIKeyBNFKLTLNROAOAT-UHFFFAOYSA-N
MW2917.22 g/mol
LogP25.09
Rot. Bonds30

About 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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile

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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile (PubChem CID 167543688) has the molecular formula C157H165F15N30O10 and a molecular weight of 2917.22 g/mol. Its IUPAC name is 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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile
PubChem CID167543688
Molecular FormulaC157H165F15N30O10
Molecular Weight2917.22 g/mol
Exact Mass2915.31
IUPAC Name3-[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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile
SMILESCC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)CC(C)O1.CC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)CCO1.CC1COCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC6COC(C6)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6CCC(C5)O6)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
InChIInChI=1S/C32H33F3N6O2.C32H35F3N6O2.C31H31F3N6O2.2C31H33F3N6O2/c1-39-19-37-38-29(39)14-31(12-21(13-31)15-36)22-3-2-4-23(11-22)41-18-27-26(30(41)42)9-20(10-28(27)32(33,34)35)16-40-8-7-24-5-6-25(17-40)43-24;1-20-7-8-40(16-21(2)43-20)17-22-9-26-27(28(10-22)32(33,34)35)18-41(30(26)42)25-6-4-5-24(11-25)31(12-23(13-31)15-36)14-29-38-37-19-39(29)3;1-38-18-36-37-28(38)11-30(9-21(10-30)12-35)22-3-2-4-23(8-22)40-16-26-25(29(40)41)6-19(7-27(26)31(32,33)34)13-39-14-20-5-24(15-39)42-17-20;1-20-15-39(6-7-42-18-20)16-21-8-25-26(27(9-21)31(32,33)34)17-40(29(25)41)24-5-3-4-23(10-24)30(11-22(12-30)14-35)13-28-37-36-19-38(28)2;1-20-6-7-39(8-9-42-20)17-21-10-25-26(27(11-21)31(32,33)34)18-40(29(25)41)24-5-3-4-23(12-24)30(13-22(14-30)16-35)15-28-37-36-19-38(28)2/h2-4,9-11,19,21,24-25H,5-8,12-14,16-18H2,1H3;4-6,9-11,19-21,23H,7-8,12-14,16-18H2,1-3H3;2-4,6-8,18,20-21,24H,5,9-11,13-17H2,1H3;3-5,8-10,19-20,22H,6-7,11-13,15-18H2,1-2H3;3-5,10-12,19-20,22H,6-9,13-15,17-18H2,1-2H3
InChIKeyBNFKLTLNROAOAT-UHFFFAOYSA-N
XLogP25.09
TPSA436.40 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002917.22
LogP ≤ 525.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Analyze 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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile (CID 167543688) is 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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile is CC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)CC(C)O1.CC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)CCO1.CC1COCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC6COC(C6)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6CCC(C5)O6)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.
What is the InChIKey of 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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?
The InChIKey is BNFKLTLNROAOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O2.C32H35F3N6O2.C31H31F3N6O2.2C31H33F3N6O2/c1-39-19-37-38-29(39)14-31(12-21(13-31)15-36)22-3-2-4-23(11-22)41-18-27-26(30(41)42)9-20(10-28(27)32(33,34)35)16-40-8-7-24-5-6-25(17-40)43-24;1-20-7-8-40(16-21(2)43-20)17-22-9-26-27(28(10-22)32(33,34)35)18-41(30(26)42)25-6-4-5-24(11-25)31(12-23(13-31)15-36)14-29-38-37-19-39(29)3;1-38-18-36-37-28(38)11-30(9-21(10-30)12-35)22-3-2-4-23(8-22)40-16-26-25(29(40)41)6-19(7-27(26)31(32,33)34)13-39-14-20-5-24(15-39)42-17-20;1-20-15-39(6-7-42-18-20)16-21-8-25-26(27(9-21)31(32,33)34)17-40(29(25)41)24-5-3-4-23(10-24)30(11-22(12-30)14-35)13-28-37-36-19-38(28)2;1-20-6-7-39(8-9-42-20)17-21-10-25-26(27(11-21)31(32,33)34)18-40(29(25)41)24-5-3-4-23(12-24)30(13-22(14-30)16-35)15-28-37-36-19-38(28)2/h2-4,9-11,19,21,24-25H,5-8,12-14,16-18H2,1H3;4-6,9-11,19-21,23H,7-8,12-14,16-18H2,1-3H3;2-4,6-8,18,20-21,24H,5,9-11,13-17H2,1H3;3-5,8-10,19-20,22H,6-7,11-13,15-18H2,1-2H3;3-5,10-12,19-20,22H,6-9,13-15,17-18H2,1-2H3.
What are the key properties of 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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?
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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile has a molecular weight of 2917.22 g/mol, XLogP of 25.09, 30 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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;3-[3-[5-[(6-methyl-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;3-[3-[5-[(7-methyl-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;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(9-oxa-3-azabicyclo[4.2.1]nonan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile;3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 167543688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).