6-[(3,3-difluoropyrrolidin-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

C27H26F5N5O2 — CID 139349570

About 6-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-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 139349570) has the molecular formula C27H26F5N5O2 and a molecular weight of 547.53 g/mol. Its IUPAC name is 6-[(3,3-difluoropyrrolidin-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 Name: 6-[(3,3-difluoropyrrolidin-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: 139349570
• Molecular Formula: C27H26F5N5O2
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.20
• IUPAC Name: 6-[(3,3-difluoropyrrolidin-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
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C27H26F5N5O2/c1-35-16-33-34-23(35)10-25(14-39-15-25)18-3-2-4-19(9-18)37-12-21-20(24(37)38)7-17(8-22(21)27(30,31)32)11-36-6-5-26(28,29)13-36/h2-4,7-9,16H,5-6,10-15H2,1H3
• InChIKey: CMRPCPBSEHDYLJ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-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 139349570) is 6-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-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 Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 6-[(3,3-difluoropyrrolidin-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 CMRPCPBSEHDYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N5O2/c1-35-16-33-34-23(35)10-25(14-39-15-25)18-3-2-4-19(9-18)37-12-21-20(24(37)38)7-17(8-22(21)27(30,31)32)11-36-6-5-26(28,29)13-36/h2-4,7-9,16H,5-6,10-15H2,1H3.

What are the key properties of 6-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-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 547.53 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,3-difluoropyrrolidin-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 139349570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).