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

C33H32F4N8O2 — CID 174279109

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

4-[[6-[7-fluoro-5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile (PubChem CID 174279109) has the molecular formula C33H32F4N8O2 and a molecular weight of 648.67 g/mol. Its IUPAC name is 4-[[6-[7-fluoro-5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile.

Molecular Properties

• Compound Name: 4-[[6-[7-fluoro-5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile
• PubChem CID: 174279109
• Molecular Formula: C33H32F4N8O2
• Molecular Weight: 648.67 g/mol
• Exact Mass: 648.26
• IUPAC Name: 4-[[6-[7-fluoro-5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile
• SMILES: COC1CC(NCc2cc(F)c3c(c2)C(=O)N(c2cc(-c4cc(C(F)(F)F)ccc4-c4nncn4C)cc(NCCCC#N)n2)C3)C1
• InChI: InChI=1S/C33H32F4N8O2/c1-44-18-41-43-31(44)24-6-5-21(33(35,36)37)13-25(24)20-11-29(39-8-4-3-7-38)42-30(12-20)45-17-27-26(32(45)46)9-19(10-28(27)34)16-40-22-14-23(15-22)47-2/h5-6,9-13,18,22-23,40H,3-4,8,14-17H2,1-2H3,(H,39,42)
• InChIKey: QMNBTZGHUMVGPO-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 120.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.67
LogP ≤ 5	5.85
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-[7-fluoro-5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?

The IUPAC name of 4-[[6-[7-fluoro-5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile (CID 174279109) is 4-[[6-[7-fluoro-5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile.

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

The canonical SMILES for 4-[[6-[7-fluoro-5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile is COC1CC(NCc2cc(F)c3c(c2)C(=O)N(c2cc(-c4cc(C(F)(F)F)ccc4-c4nncn4C)cc(NCCCC#N)n2)C3)C1.

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

The InChIKey is QMNBTZGHUMVGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N8O2/c1-44-18-41-43-31(44)24-6-5-21(33(35,36)37)13-25(24)20-11-29(39-8-4-3-7-38)42-30(12-20)45-17-27-26(32(45)46)9-19(10-28(27)34)16-40-22-14-23(15-22)47-2/h5-6,9-13,18,22-23,40H,3-4,8,14-17H2,1-2H3,(H,39,42).

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

4-[[6-[7-fluoro-5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile has a molecular weight of 648.67 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[7-fluoro-5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile is sourced from PubChem (CID 174279109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).