6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

C171H173F19N32O9 — CID 167544177

IUPAC6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C[C@@H]1F.C[C@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.Cc1cc(CN2CCC(F)(F)C2)cc2c1CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O.Cc1cc(CN2CC[C@H](F)C2)cc2c1CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O.Cc1cccc2c1CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O.Cc1cccc2c1CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O.Cc1cccc2c1CN(c1cccc([C@H]3C[C@H]3c3nncn3C)c1)C2=O
InChIInChI=1S/C28H29F4N5O2.C28H30F3N5O2.C26H26F5N5O.C26H27F4N5O.C21H19F3N4O.C21H20N4O.C21H22N4O/c1-17-10-36(13-24(17)29)11-18-6-21-22(23(7-18)28(30,31)32)12-37(26(21)38)20-5-3-4-19(8-20)27(14-39-15-27)9-25-34-33-16-35(25)2;1-18-6-7-35(12-18)13-19-8-22-23(24(9-19)28(29,30)31)14-36(26(22)37)21-5-3-4-20(10-21)27(15-38-16-27)11-25-33-32-17-34(25)2;1-16-9-17(12-35-8-7-25(28,29)14-35)10-20-21(16)13-36(22(20)37)19-6-4-5-18(11-19)24(2,27)26(30,31)23-33-32-15-34(23)3;1-16-9-17(12-34-8-7-19(27)13-34)10-21-22(16)14-35(23(21)36)20-6-4-5-18(11-20)25(2,28)26(29,30)24-32-31-15-33(24)3;1-13-6-4-9-16-17(13)11-28(18(16)29)15-8-5-7-14(10-15)20(2,22)21(23,24)19-26-25-12-27(19)3;1-13-5-3-8-16-19(13)11-25(21(16)26)15-7-4-6-14(9-15)17-10-18(17)20-23-22-12-24(20)2;1-14-6-4-9-18-19(14)12-25(21(18)26)17-8-5-7-16(11-17)15(2)10-20-23-22-13-24(20)3/h3-8,16-17,24H,9-15H2,1-2H3;3-5,8-10,17-18H,6-7,11-16H2,1-2H3;4-6,9-11,15H,7-8,12-14H2,1-3H3;4-6,9-11,15,19H,7-8,12-14H2,1-3H3;4-10,12H,11H2,1-3H3;3-9,12,17-18H,10-11H2,1-2H3;4-9,11,13,15H,10,12H2,1-3H3/t17-,24+;18-;24-;19-,25+;20-;17-,18-;15-/m1010111/s1
InChIKeyBOQSMAXFAOTXPO-WKRNLOEOSA-N
MW3181.44 g/mol
LogP29.99
Rot. Bonds35

About 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (PubChem CID 167544177) has the molecular formula C171H173F19N32O9 and a molecular weight of 3181.44 g/mol. Its IUPAC name is 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
PubChem CID167544177
Molecular FormulaC171H173F19N32O9
Molecular Weight3181.44 g/mol
Exact Mass3179.38
IUPAC Name6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C[C@@H]1F.C[C@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.Cc1cc(CN2CCC(F)(F)C2)cc2c1CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O.Cc1cc(CN2CC[C@H](F)C2)cc2c1CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O.Cc1cccc2c1CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O.Cc1cccc2c1CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O.Cc1cccc2c1CN(c1cccc([C@H]3C[C@H]3c3nncn3C)c1)C2=O
InChIInChI=1S/C28H29F4N5O2.C28H30F3N5O2.C26H26F5N5O.C26H27F4N5O.C21H19F3N4O.C21H20N4O.C21H22N4O/c1-17-10-36(13-24(17)29)11-18-6-21-22(23(7-18)28(30,31)32)12-37(26(21)38)20-5-3-4-19(8-20)27(14-39-15-27)9-25-34-33-16-35(25)2;1-18-6-7-35(12-18)13-19-8-22-23(24(9-19)28(29,30)31)14-36(26(22)37)21-5-3-4-20(10-21)27(15-38-16-27)11-25-33-32-17-34(25)2;1-16-9-17(12-35-8-7-25(28,29)14-35)10-20-21(16)13-36(22(20)37)19-6-4-5-18(11-19)24(2,27)26(30,31)23-33-32-15-34(23)3;1-16-9-17(12-34-8-7-19(27)13-34)10-21-22(16)14-35(23(21)36)20-6-4-5-18(11-20)25(2,28)26(29,30)24-32-31-15-33(24)3;1-13-6-4-9-16-17(13)11-28(18(16)29)15-8-5-7-14(10-15)20(2,22)21(23,24)19-26-25-12-27(19)3;1-13-5-3-8-16-19(13)11-25(21(16)26)15-7-4-6-14(9-15)17-10-18(17)20-23-22-12-24(20)2;1-14-6-4-9-18-19(14)12-25(21(18)26)17-8-5-7-16(11-17)15(2)10-20-23-22-13-24(20)3/h3-8,16-17,24H,9-15H2,1-2H3;3-5,8-10,17-18H,6-7,11-16H2,1-2H3;4-6,9-11,15H,7-8,12-14H2,1-3H3;4-6,9-11,15,19H,7-8,12-14H2,1-3H3;4-10,12H,11H2,1-3H3;3-9,12,17-18H,10-11H2,1-2H3;4-9,11,13,15H,10,12H2,1-3H3/t17-,24+;18-;24-;19-,25+;20-;17-,18-;15-/m1010111/s1
InChIKeyBOQSMAXFAOTXPO-WKRNLOEOSA-N
XLogP29.99
TPSA388.56 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds35
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003181.44
LogP ≤ 529.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Analyze 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (CID 167544177) is 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C[C@@H]1F.C[C@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.Cc1cc(CN2CCC(F)(F)C2)cc2c1CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O.Cc1cc(CN2CC[C@H](F)C2)cc2c1CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O.Cc1cccc2c1CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O.Cc1cccc2c1CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O.Cc1cccc2c1CN(c1cccc([C@H]3C[C@H]3c3nncn3C)c1)C2=O.
What is the InChIKey of 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?
The InChIKey is BOQSMAXFAOTXPO-WKRNLOEOSA-N. The full InChI is InChI=1S/C28H29F4N5O2.C28H30F3N5O2.C26H26F5N5O.C26H27F4N5O.C21H19F3N4O.C21H20N4O.C21H22N4O/c1-17-10-36(13-24(17)29)11-18-6-21-22(23(7-18)28(30,31)32)12-37(26(21)38)20-5-3-4-19(8-20)27(14-39-15-27)9-25-34-33-16-35(25)2;1-18-6-7-35(12-18)13-19-8-22-23(24(9-19)28(29,30)31)14-36(26(22)37)21-5-3-4-20(10-21)27(15-38-16-27)11-25-33-32-17-34(25)2;1-16-9-17(12-35-8-7-25(28,29)14-35)10-20-21(16)13-36(22(20)37)19-6-4-5-18(11-19)24(2,27)26(30,31)23-33-32-15-34(23)3;1-16-9-17(12-34-8-7-19(27)13-34)10-21-22(16)14-35(23(21)36)20-6-4-5-18(11-20)25(2,28)26(29,30)24-32-31-15-33(24)3;1-13-6-4-9-16-17(13)11-28(18(16)29)15-8-5-7-14(10-15)20(2,22)21(23,24)19-26-25-12-27(19)3;1-13-5-3-8-16-19(13)11-25(21(16)26)15-7-4-6-14(9-15)17-10-18(17)20-23-22-12-24(20)2;1-14-6-4-9-18-19(14)12-25(21(18)26)17-8-5-7-16(11-17)15(2)10-20-23-22-13-24(20)3/h3-8,16-17,24H,9-15H2,1-2H3;3-5,8-10,17-18H,6-7,11-16H2,1-2H3;4-6,9-11,15H,7-8,12-14H2,1-3H3;4-6,9-11,15,19H,7-8,12-14H2,1-3H3;4-10,12H,11H2,1-3H3;3-9,12,17-18H,10-11H2,1-2H3;4-9,11,13,15H,10,12H2,1-3H3/t17-,24+;18-;24-;19-,25+;20-;17-,18-;15-/m1010111/s1.
What are the key properties of 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?
6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 3181.44 g/mol, XLogP of 29.99, 35 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-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-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;6-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 167544177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).