3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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

C184H184F26N36O6 — CID 167617206

IUPAC3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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
SMILESCN(Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CC(C#N)C3)c1)C2=O)C1CC(F)(F)C1.C[C@@H]1C[C@H](C)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1.C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNC5CC6(C5)CC6(F)F)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN[C@@H]5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN[C@H]5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
InChIInChI=1S/C32H35F3N6O.C31H29F5N6O.C31H33F3N6O.3C30H29F5N6O/c1-20-7-21(2)16-40(15-20)17-22-8-26-27(28(9-22)32(33,34)35)18-41(30(26)42)25-6-4-5-24(10-25)31(11-23(12-31)14-36)13-29-38-37-19-39(29)3;1-41-17-39-40-26(41)12-28(8-19(9-28)13-37)20-3-2-4-22(7-20)42-15-24-23(27(42)43)5-18(6-25(24)31(34,35)36)14-38-21-10-29(11-21)16-30(29,32)33;1-20-5-4-8-39(16-20)17-21-9-25-26(27(10-21)31(32,33)34)18-40(29(25)41)24-7-3-6-23(11-24)30(12-22(13-30)15-35)14-28-37-36-19-38(28)2;1-39(22-11-29(31,32)12-22)15-18-6-23-24(25(7-18)30(33,34)35)16-41(27(23)42)21-5-3-4-20(8-21)28(9-19(10-28)14-36)13-26-38-37-17-40(26)2;2*1-40-17-38-39-26(40)13-28(10-19(11-28)14-36)20-3-2-4-22(9-20)41-16-24-23(27(41)42)7-18(8-25(24)30(33,34)35)15-37-21-5-6-29(31,32)12-21/h4-6,8-10,19-21,23H,7,11-13,15-18H2,1-3H3;2-7,17,19,21,38H,8-12,14-16H2,1H3;3,6-7,9-11,19-20,22H,4-5,8,12-14,16-18H2,1-2H3;3-8,17,19,22H,9-13,15-16H2,1-2H3;2*2-4,7-9,17,19,21,37H,5-6,10-13,15-16H2,1H3/t20-,21+,23?,31?;;20-,22?,30?;;2*19?,21-,28?/m..0.10/s1
InChIKeyLXIXTTOZACHNSW-FJBTYTBOSA-N
MW3489.69 g/mol
LogP34.22
Rot. Bonds40

About 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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 167617206) has the molecular formula C184H184F26N36O6 and a molecular weight of 3489.69 g/mol. Its IUPAC name is 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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 CID167617206
Molecular FormulaC184H184F26N36O6
Molecular Weight3489.69 g/mol
Exact Mass3487.48
IUPAC Name3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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
SMILESCN(Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CC(C#N)C3)c1)C2=O)C1CC(F)(F)C1.C[C@@H]1C[C@H](C)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1.C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNC5CC6(C5)CC6(F)F)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN[C@@H]5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN[C@H]5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
InChIInChI=1S/C32H35F3N6O.C31H29F5N6O.C31H33F3N6O.3C30H29F5N6O/c1-20-7-21(2)16-40(15-20)17-22-8-26-27(28(9-22)32(33,34)35)18-41(30(26)42)25-6-4-5-24(10-25)31(11-23(12-31)14-36)13-29-38-37-19-39(29)3;1-41-17-39-40-26(41)12-28(8-19(9-28)13-37)20-3-2-4-22(7-20)42-15-24-23(27(42)43)5-18(6-25(24)31(34,35)36)14-38-21-10-29(11-21)16-30(29,32)33;1-20-5-4-8-39(16-20)17-21-9-25-26(27(10-21)31(32,33)34)18-40(29(25)41)24-7-3-6-23(11-24)30(12-22(13-30)15-35)14-28-37-36-19-38(28)2;1-39(22-11-29(31,32)12-22)15-18-6-23-24(25(7-18)30(33,34)35)16-41(27(23)42)21-5-3-4-20(8-21)28(9-19(10-28)14-36)13-26-38-37-17-40(26)2;2*1-40-17-38-39-26(40)13-28(10-19(11-28)14-36)20-3-2-4-22(9-20)41-16-24-23(27(41)42)7-18(8-25(24)30(33,34)35)15-37-21-5-6-29(31,32)12-21/h4-6,8-10,19-21,23H,7,11-13,15-18H2,1-3H3;2-7,17,19,21,38H,8-12,14-16H2,1H3;3,6-7,9-11,19-20,22H,4-5,8,12-14,16-18H2,1-2H3;3-8,17,19,22H,9-13,15-16H2,1-2H3;2*2-4,7-9,17,19,21,37H,5-6,10-13,15-16H2,1H3/t20-,21+,23?,31?;;20-,22?,30?;;2*19?,21-,28?/m..0.10/s1
InChIKeyLXIXTTOZACHNSW-FJBTYTBOSA-N
XLogP34.22
TPSA494.67 Ų
H-Bond Donors3
H-Bond Acceptors36
Rotatable Bonds40
Heavy Atoms252
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003489.69
LogP ≤ 534.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1036

Analyze 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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 167617206) is 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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 CN(Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CC(C#N)C3)c1)C2=O)C1CC(F)(F)C1.C[C@@H]1C[C@H](C)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1.C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNC5CC6(C5)CC6(F)F)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN[C@@H]5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN[C@H]5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.
What is the InChIKey of 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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 LXIXTTOZACHNSW-FJBTYTBOSA-N. The full InChI is InChI=1S/C32H35F3N6O.C31H29F5N6O.C31H33F3N6O.3C30H29F5N6O/c1-20-7-21(2)16-40(15-20)17-22-8-26-27(28(9-22)32(33,34)35)18-41(30(26)42)25-6-4-5-24(10-25)31(11-23(12-31)14-36)13-29-38-37-19-39(29)3;1-41-17-39-40-26(41)12-28(8-19(9-28)13-37)20-3-2-4-22(7-20)42-15-24-23(27(42)43)5-18(6-25(24)31(34,35)36)14-38-21-10-29(11-21)16-30(29,32)33;1-20-5-4-8-39(16-20)17-21-9-25-26(27(10-21)31(32,33)34)18-40(29(25)41)24-7-3-6-23(11-24)30(12-22(13-30)15-35)14-28-37-36-19-38(28)2;1-39(22-11-29(31,32)12-22)15-18-6-23-24(25(7-18)30(33,34)35)16-41(27(23)42)21-5-3-4-20(8-21)28(9-19(10-28)14-36)13-26-38-37-17-40(26)2;2*1-40-17-38-39-26(40)13-28(10-19(11-28)14-36)20-3-2-4-22(9-20)41-16-24-23(27(41)42)7-18(8-25(24)30(33,34)35)15-37-21-5-6-29(31,32)12-21/h4-6,8-10,19-21,23H,7,11-13,15-18H2,1-3H3;2-7,17,19,21,38H,8-12,14-16H2,1H3;3,6-7,9-11,19-20,22H,4-5,8,12-14,16-18H2,1-2H3;3-8,17,19,22H,9-13,15-16H2,1-2H3;2*2-4,7-9,17,19,21,37H,5-6,10-13,15-16H2,1H3/t20-,21+,23?,31?;;20-,22?,30?;;2*19?,21-,28?/m..0.10/s1.
What are the key properties of 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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 3489.69 g/mol, XLogP of 34.22, 40 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]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-[[[(1S)-3,3-difluorocyclopentyl]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-[[[(1R)-3,3-difluorocyclopentyl]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-[[(2,2-difluorospiro[2.3]hexan-5-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-[[(3S,5R)-3,5-dimethylpiperidin-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-[[(3S)-3-methylpiperidin-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 167617206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).