6-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

C26H25F7N6O — CID 162574119

IUPAC6-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
SMILESCN(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O)[C@H]1CNC[C@H]1F
InChIInChI=1S/C26H25F7N6O/c1-24(28,25(29,30)23-36-35-13-37(23)2)14-5-4-6-15(7-14)39-12-18-17(22(39)40)8-16(9-19(18)26(31,32)33)38(3)21-11-34-10-20(21)27/h4-9,13,20-21,34H,10-12H2,1-3H3/t20-,21+,24-/m1/s1
InChIKeyZLCHHRCFEXLMDB-ZFGGDYGUSA-N
MW570.51 g/mol
LogP4.72
Rot. Bonds6

About 6-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-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-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-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 162574119) has the molecular formula C26H25F7N6O and a molecular weight of 570.51 g/mol. Its IUPAC name is 6-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-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-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-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 CID162574119
Molecular FormulaC26H25F7N6O
Molecular Weight570.51 g/mol
Exact Mass570.20
IUPAC Name6-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
SMILESCN(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O)[C@H]1CNC[C@H]1F
InChIInChI=1S/C26H25F7N6O/c1-24(28,25(29,30)23-36-35-13-37(23)2)14-5-4-6-15(7-14)39-12-18-17(22(39)40)8-16(9-19(18)26(31,32)33)38(3)21-11-34-10-20(21)27/h4-9,13,20-21,34H,10-12H2,1-3H3/t20-,21+,24-/m1/s1
InChIKeyZLCHHRCFEXLMDB-ZFGGDYGUSA-N
XLogP4.72
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-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

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

Launch Full Analysis

Related Compounds

6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-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 162574106
6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-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 162574111
2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361127
2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
CID 178120068
6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118636
2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360551
2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(pyrrolidin-3-ylamino)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349726
2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-[(3R)-piperidin-3-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350549
6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378602
6-bromo-2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349728
6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
CID 178119557
6-acetyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350174

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-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-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-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 162574119) is 6-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-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-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-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-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-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 CN(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O)[C@H]1CNC[C@H]1F.
What is the InChIKey of 6-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-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 ZLCHHRCFEXLMDB-ZFGGDYGUSA-N. The full InChI is InChI=1S/C26H25F7N6O/c1-24(28,25(29,30)23-36-35-13-37(23)2)14-5-4-6-15(7-14)39-12-18-17(22(39)40)8-16(9-19(18)26(31,32)33)38(3)21-11-34-10-20(21)27/h4-9,13,20-21,34H,10-12H2,1-3H3/t20-,21+,24-/m1/s1.
What are the key properties of 6-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-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-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-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 570.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-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 162574119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).