6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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

C142H144F17N25O9 — CID 167611470

IUPAC6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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
SMILESC#C[C@@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.C#C[C@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.CC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CCC3)c1)C2=O)N1CC[C@H](F)C1.C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C[C@@H]1F
InChIInChI=1S/C29H31F4N5O.2C29H28F3N5O2.C28H29F4N5O2.C27H28F3N5O2/c1-18(37-10-7-21(30)15-37)19-11-23-24(25(12-19)29(31,32)33)16-38(27(23)39)22-6-3-5-20(13-22)28(8-4-9-28)14-26-35-34-17-36(26)2;2*1-3-19-7-8-36(13-19)14-20-9-23-24(25(10-20)29(30,31)32)15-37(27(23)38)22-6-4-5-21(11-22)28(16-39-17-28)12-26-34-33-18-35(26)2;1-17-10-36(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;1-17-10-34(11-17)12-18-6-21-22(23(7-18)27(28,29)30)13-35(25(21)36)20-5-3-4-19(8-20)26(14-37-15-26)9-24-32-31-16-33(24)2/h3,5-6,11-13,17-18,21H,4,7-10,14-16H2,1-2H3;2*1,4-6,9-11,18-19H,7-8,12-17H2,2H3;3-8,16-17,24H,9-15H2,1-2H3;3-8,16-17H,9-15H2,1-2H3/t18-,21-;2*19-;17-,24+;/m0101./s1
InChIKeyLCQPVHYQVBRQFB-VGPRXHAFSA-N
MW2667.85 g/mol
LogP21.94
Rot. Bonds30

About 6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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 (PubChem CID 167611470) has the molecular formula C142H144F17N25O9 and a molecular weight of 2667.85 g/mol. Its IUPAC name is 6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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.

Molecular Properties

Compound Name6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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
PubChem CID167611470
Molecular FormulaC142H144F17N25O9
Molecular Weight2667.85 g/mol
Exact Mass2666.13
IUPAC Name6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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
SMILESC#C[C@@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.C#C[C@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.CC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CCC3)c1)C2=O)N1CC[C@H](F)C1.C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C[C@@H]1F
InChIInChI=1S/C29H31F4N5O.2C29H28F3N5O2.C28H29F4N5O2.C27H28F3N5O2/c1-18(37-10-7-21(30)15-37)19-11-23-24(25(12-19)29(31,32)33)16-38(27(23)39)22-6-3-5-20(13-22)28(8-4-9-28)14-26-35-34-17-36(26)2;2*1-3-19-7-8-36(13-19)14-20-9-23-24(25(10-20)29(30,31)32)15-37(27(23)38)22-6-4-5-21(11-22)28(16-39-17-28)12-26-34-33-18-35(26)2;1-17-10-36(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;1-17-10-34(11-17)12-18-6-21-22(23(7-18)27(28,29)30)13-35(25(21)36)20-5-3-4-19(8-20)26(14-37-15-26)9-24-32-31-16-33(24)2/h3,5-6,11-13,17-18,21H,4,7-10,14-16H2,1-2H3;2*1,4-6,9-11,18-19H,7-8,12-17H2,2H3;3-8,16-17,24H,9-15H2,1-2H3;3-8,16-17H,9-15H2,1-2H3/t18-,21-;2*19-;17-,24+;/m0101./s1
InChIKeyLCQPVHYQVBRQFB-VGPRXHAFSA-N
XLogP21.94
TPSA308.22 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds30
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002667.85
LogP ≤ 521.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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?
The IUPAC name of 6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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 (CID 167611470) is 6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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.
What is the SMILES notation for 6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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?
The canonical SMILES for 6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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 is C#C[C@@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.C#C[C@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.CC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CCC3)c1)C2=O)N1CC[C@H](F)C1.C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C[C@@H]1F.
What is the InChIKey of 6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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?
The InChIKey is LCQPVHYQVBRQFB-VGPRXHAFSA-N. The full InChI is InChI=1S/C29H31F4N5O.2C29H28F3N5O2.C28H29F4N5O2.C27H28F3N5O2/c1-18(37-10-7-21(30)15-37)19-11-23-24(25(12-19)29(31,32)33)16-38(27(23)39)22-6-3-5-20(13-22)28(8-4-9-28)14-26-35-34-17-36(26)2;2*1-3-19-7-8-36(13-19)14-20-9-23-24(25(10-20)29(30,31)32)15-37(27(23)38)22-6-4-5-21(11-22)28(16-39-17-28)12-26-34-33-18-35(26)2;1-17-10-36(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;1-17-10-34(11-17)12-18-6-21-22(23(7-18)27(28,29)30)13-35(25(21)36)20-5-3-4-19(8-20)26(14-37-15-26)9-24-32-31-16-33(24)2/h3,5-6,11-13,17-18,21H,4,7-10,14-16H2,1-2H3;2*1,4-6,9-11,18-19H,7-8,12-17H2,2H3;3-8,16-17,24H,9-15H2,1-2H3;3-8,16-17H,9-15H2,1-2H3/t18-,21-;2*19-;17-,24+;/m0101./s1.
What are the key properties of 6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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 has a molecular weight of 2667.85 g/mol, XLogP of 21.94, 30 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-3-ethynylpyrrolidin-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-[[(3R)-3-ethynylpyrrolidin-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-[[(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-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methylazetidin-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 is sourced from PubChem (CID 167611470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).