4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile

C33H30F6N8O2 — CID 171515154

About 4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile

4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile (PubChem CID 171515154) has the molecular formula C33H30F6N8O2 and a molecular weight of 684.65 g/mol. Its IUPAC name is 4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile.

Molecular Properties

• Compound Name: 4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile
• PubChem CID: 171515154
• Molecular Formula: C33H30F6N8O2
• Molecular Weight: 684.65 g/mol
• Exact Mass: 684.24
• IUPAC Name: 4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile
• SMILES: Cn1cnnc1-c1ccc(OC(F)(F)F)cc1-c1cc(NCCCC#N)nc(N2Cc3c(cc(CNCC4CC4)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C33H30F6N8O2/c1-46-18-43-45-30(46)23-7-6-22(49-33(37,38)39)14-24(23)21-12-28(42-9-3-2-8-40)44-29(13-21)47-17-26-25(31(47)48)10-20(11-27(26)32(34,35)36)16-41-15-19-4-5-19/h6-7,10-14,18-19,41H,2-5,9,15-17H2,1H3,(H,42,44)
• InChIKey: QGAQUYKJXVMLPI-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 120.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.65
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile?

The IUPAC name of 4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile (CID 171515154) is 4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile.

What is the SMILES notation for 4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile?

The canonical SMILES for 4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile is Cn1cnnc1-c1ccc(OC(F)(F)F)cc1-c1cc(NCCCC#N)nc(N2Cc3c(cc(CNCC4CC4)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile?

The InChIKey is QGAQUYKJXVMLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F6N8O2/c1-46-18-43-45-30(46)23-7-6-22(49-33(37,38)39)14-24(23)21-12-28(42-9-3-2-8-40)44-29(13-21)47-17-26-25(31(47)48)10-20(11-27(26)32(34,35)36)16-41-15-19-4-5-19/h6-7,10-14,18-19,41H,2-5,9,15-17H2,1H3,(H,42,44).

What are the key properties of 4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile?

4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile has a molecular weight of 684.65 g/mol, XLogP of 6.84, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile is sourced from PubChem (CID 171515154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).