2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C31H35F5N6O — CID 164869105

About 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869105) has the molecular formula C31H35F5N6O and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 164869105
• Molecular Formula: C31H35F5N6O
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.28
• IUPAC Name: 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCNc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)CC(F)(F)C2)c1
• InChI: InChI=1S/C31H35F5N6O/c1-4-37-21-10-20(29(16-30(32,33)17-29)13-26-40-39-18-41(26)3)11-22(12-21)42-15-24-23(27(42)43)8-19(9-25(24)31(34,35)36)14-38-28(2)6-5-7-28/h8-12,18,37-38H,4-7,13-17H2,1-3H3
• InChIKey: KBKIADQDXADPGR-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869105) is 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)CC(F)(F)C2)c1.

What is the InChIKey of 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is KBKIADQDXADPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F5N6O/c1-4-37-21-10-20(29(16-30(32,33)17-29)13-26-40-39-18-41(26)3)11-22(12-21)42-15-24-23(27(42)43)8-19(9-25(24)31(34,35)36)14-38-28(2)6-5-7-28/h8-12,18,37-38H,4-7,13-17H2,1-3H3.

What are the key properties of 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 602.65 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).