2-[3-[[(2R)-but-3-en-2-yl]amino]-5-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C33H39F3N6O2 — CID 168835244

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

2-[3-[[(2R)-but-3-en-2-yl]amino]-5-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 168835244) has the molecular formula C33H39F3N6O2 and a molecular weight of 608.71 g/mol. Its IUPAC name is 2-[3-[[(2R)-but-3-en-2-yl]amino]-5-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[[(2R)-but-3-en-2-yl]amino]-5-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 168835244
• Molecular Formula: C33H39F3N6O2
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.31
• IUPAC Name: 2-[3-[[(2R)-but-3-en-2-yl]amino]-5-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: C=C[C@@H](C)Nc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(c3nncn3C)CC(OC)C2)c1
• InChI: InChI=1S/C33H39F3N6O2/c1-6-20(2)39-23-12-22(32(15-25(16-32)44-5)30-40-38-19-41(30)4)13-24(14-23)42-18-27-26(29(42)43)10-21(11-28(27)33(34,35)36)17-37-31(3)8-7-9-31/h6,10-14,19-20,25,37,39H,1,7-9,15-18H2,2-5H3/t20-,25?,32?/m1/s1
• InChIKey: KWEMJZWHNJCGCV-KTORALITSA-N
• XLogP: 6.11
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[(2R)-but-3-en-2-yl]amino]-5-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 168835244) is 2-[3-[[(2R)-but-3-en-2-yl]amino]-5-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[3-[[(2R)-but-3-en-2-yl]amino]-5-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C=C[C@@H](C)Nc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(c3nncn3C)CC(OC)C2)c1.

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

The InChIKey is KWEMJZWHNJCGCV-KTORALITSA-N. The full InChI is InChI=1S/C33H39F3N6O2/c1-6-20(2)39-23-12-22(32(15-25(16-32)44-5)30-40-38-19-41(30)4)13-24(14-23)42-18-27-26(29(42)43)10-21(11-28(27)33(34,35)36)17-37-31(3)8-7-9-31/h6,10-14,19-20,25,37,39H,1,7-9,15-18H2,2-5H3/t20-,25?,32?/m1/s1.

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

2-[3-[[(2R)-but-3-en-2-yl]amino]-5-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 608.71 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2R)-but-3-en-2-yl]amino]-5-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 168835244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).