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

C27H27F4N5O — CID 139360790

About 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360790) has the molecular formula C27H27F4N5O and a molecular weight of 513.54 g/mol. Its IUPAC name is 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139360790
• Molecular Formula: C27H27F4N5O
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.22
• IUPAC Name: 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H]3C[C@H]3c3nncn3C)c1)C2=O)N1CC[C@H](F)C1
• InChI: InChI=1S/C27H27F4N5O/c1-15(35-7-6-18(28)12-35)17-9-22-23(24(10-17)27(29,30)31)13-36(26(22)37)19-5-3-4-16(8-19)20-11-21(20)25-33-32-14-34(25)2/h3-5,8-10,14-15,18,20-21H,6-7,11-13H2,1-2H3/t15?,18-,20+,21+/m0/s1
• InChIKey: IRESNYHUUVIZMN-NBUPCJOWSA-N
• XLogP: 5.37
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360790) is 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H]3C[C@H]3c3nncn3C)c1)C2=O)N1CC[C@H](F)C1.

What is the InChIKey of 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is IRESNYHUUVIZMN-NBUPCJOWSA-N. The full InChI is InChI=1S/C27H27F4N5O/c1-15(35-7-6-18(28)12-35)17-9-22-23(24(10-17)27(29,30)31)13-36(26(22)37)19-5-3-4-16(8-19)20-11-21(20)25-33-32-14-34(25)2/h3-5,8-10,14-15,18,20-21H,6-7,11-13H2,1-2H3/t15?,18-,20+,21+/m0/s1.

What are the key properties of 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 513.54 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).