6-[[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C33H35F3N6O2 — CID 178120066

About 6-[[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178120066) has the molecular formula C33H35F3N6O2 and a molecular weight of 604.68 g/mol. Its IUPAC name is 6-[[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 178120066
• Molecular Formula: C33H35F3N6O2
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.28
• IUPAC Name: 6-[[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC#CC(=O)N1CC[C@H](CNCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)CC(C)C4)c2)C3=O)C1
• InChI: InChI=1S/C33H35F3N6O2/c1-4-6-29(43)41-10-9-22(18-41)16-37-17-23-11-26-27(28(12-23)33(34,35)36)19-42(30(26)44)25-8-5-7-24(13-25)32(14-21(2)15-32)31-39-38-20-40(31)3/h5,7-8,11-13,20-22,37H,9-10,14-19H2,1-3H3/t21?,22-,32?/m1/s1
• InChIKey: AZFWZMMMGVKIIU-XOULDQOTSA-N
• XLogP: 4.67
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178120066) is 6-[[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 6-[[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC#CC(=O)N1CC[C@H](CNCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)CC(C)C4)c2)C3=O)C1.

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

The InChIKey is AZFWZMMMGVKIIU-XOULDQOTSA-N. The full InChI is InChI=1S/C33H35F3N6O2/c1-4-6-29(43)41-10-9-22(18-41)16-37-17-23-11-26-27(28(12-23)33(34,35)36)19-42(30(26)44)25-8-5-7-24(13-25)32(14-21(2)15-32)31-39-38-20-40(31)3/h5,7-8,11-13,20-22,37H,9-10,14-19H2,1-3H3/t21?,22-,32?/m1/s1.

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

6-[[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 604.68 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178120066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).