3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

C30H29F5N6O — CID 155324535

About 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (PubChem CID 155324535) has the molecular formula C30H29F5N6O and a molecular weight of 584.59 g/mol. Its IUPAC name is 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
• PubChem CID: 155324535
• Molecular Formula: C30H29F5N6O
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.23
• IUPAC Name: 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
• SMILES: CN(Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CC(C#N)C3)c1)C2=O)C1CC(F)(F)C1
• InChI: InChI=1S/C30H29F5N6O/c1-39(22-11-29(31,32)12-22)15-18-6-23-24(25(7-18)30(33,34)35)16-41(27(23)42)21-5-3-4-20(8-21)28(9-19(10-28)14-36)13-26-38-37-17-40(26)2/h3-8,17,19,22H,9-13,15-16H2,1-2H3
• InChIKey: PWWQDUDRPWVFFC-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 78.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (CID 155324535) is 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is CN(Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CC(C#N)C3)c1)C2=O)C1CC(F)(F)C1.

What is the InChIKey of 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The InChIKey is PWWQDUDRPWVFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F5N6O/c1-39(22-11-29(31,32)12-22)15-18-6-23-24(25(7-18)30(33,34)35)16-41(27(23)42)21-5-3-4-20(8-21)28(9-19(10-28)14-36)13-26-38-37-17-40(26)2/h3-8,17,19,22H,9-13,15-16H2,1-2H3.

What are the key properties of 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 584.59 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155324535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).