6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-[(1-methylpyrazol-4-yl)methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C33H38F3N9O — CID 164869202

About 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-[(1-methylpyrazol-4-yl)methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-[(1-methylpyrazol-4-yl)methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869202) has the molecular formula C33H38F3N9O and a molecular weight of 633.72 g/mol. Its IUPAC name is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-[(1-methylpyrazol-4-yl)methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-[(1-methylpyrazol-4-yl)methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 164869202
• Molecular Formula: C33H38F3N9O
• Molecular Weight: 633.72 g/mol
• Exact Mass: 633.32
• IUPAC Name: 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-[(1-methylpyrazol-4-yl)methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cc(CNc2cc(C3(Cc4nncn4C)CCC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)n2)cn1
• InChI: InChI=1S/C33H38F3N9O/c1-31(6-4-7-31)38-16-21-10-24-25(26(11-21)33(34,35)36)19-45(30(24)46)28-13-23(12-27(41-28)37-15-22-17-40-44(3)18-22)32(8-5-9-32)14-29-42-39-20-43(29)2/h10-13,17-18,20,38H,4-9,14-16,19H2,1-3H3,(H,37,41)
• InChIKey: XCLQQSREGMHTGZ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.72
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-[(1-methylpyrazol-4-yl)methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869202) is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-[(1-methylpyrazol-4-yl)methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-[(1-methylpyrazol-4-yl)methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cc(CNc2cc(C3(Cc4nncn4C)CCC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)n2)cn1.

What is the InChIKey of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-[(1-methylpyrazol-4-yl)methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is XCLQQSREGMHTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N9O/c1-31(6-4-7-31)38-16-21-10-24-25(26(11-21)33(34,35)36)19-45(30(24)46)28-13-23(12-27(41-28)37-15-22-17-40-44(3)18-22)32(8-5-9-32)14-29-42-39-20-43(29)2/h10-13,17-18,20,38H,4-9,14-16,19H2,1-3H3,(H,37,41).

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

6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-[(1-methylpyrazol-4-yl)methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 633.72 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[6-[(1-methylpyrazol-4-yl)methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).