6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one

C28H31F2N5O2 — CID 167570719

About 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one

6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one (PubChem CID 167570719) has the molecular formula C28H31F2N5O2 and a molecular weight of 507.59 g/mol. Its IUPAC name is 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one
• PubChem CID: 167570719
• Molecular Formula: C28H31F2N5O2
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one
• SMILES: Cc1cc(C(C)N2CCC(F)(F)C2)cc2c1CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O
• InChI: InChI=1S/C28H31F2N5O2/c1-18-9-20(19(2)34-8-7-28(29,30)14-34)10-23-24(18)13-35(26(23)36)22-6-4-5-21(11-22)27(15-37-16-27)12-25-32-31-17-33(25)3/h4-6,9-11,17,19H,7-8,12-16H2,1-3H3
• InChIKey: AUKIESBPGWZXNW-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one?

The IUPAC name of 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one (CID 167570719) is 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one?

The canonical SMILES for 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one is Cc1cc(C(C)N2CCC(F)(F)C2)cc2c1CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O.

What is the InChIKey of 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one?

The InChIKey is AUKIESBPGWZXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O2/c1-18-9-20(19(2)34-8-7-28(29,30)14-34)10-23-24(18)13-35(26(23)36)22-6-4-5-21(11-22)27(15-37-16-27)12-25-32-31-17-33(25)3/h4-6,9-11,17,19H,7-8,12-16H2,1-3H3.

What are the key properties of 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one?

6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 507.59 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 167570719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).