7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile

C22H16F4N5O+ — CID 153377742

About 7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile

7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile (PubChem CID 153377742) has the molecular formula C22H16F4N5O+ and a molecular weight of 442.40 g/mol. Its IUPAC name is 7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile.

Molecular Properties

• Compound Name: 7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile
• PubChem CID: 153377742
• Molecular Formula: C22H16F4N5O+
• Molecular Weight: 442.40 g/mol
• Exact Mass: 442.13
• IUPAC Name: 7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile
• SMILES: N#CC1=[N+]2C(C=N1)CC2CC(=O)N1Cc2ccc(-c3c(C(F)(F)F)ccnc3F)cc2C1
• InChI: InChI=1S/C22H16F4N5O/c23-21-20(17(3-4-28-21)22(24,25)26)12-1-2-13-10-30(11-14(13)5-12)19(32)7-15-6-16-9-29-18(8-27)31(15)16/h1-5,9,15-16H,6-7,10-11H2/q+1
• InChIKey: PXRJETREVCVADW-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 72.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.40
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile?

The IUPAC name of 7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile (CID 153377742) is 7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile.

What is the SMILES notation for 7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile?

The canonical SMILES for 7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile is N#CC1=[N+]2C(C=N1)CC2CC(=O)N1Cc2ccc(-c3c(C(F)(F)F)ccnc3F)cc2C1.

What is the InChIKey of 7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile?

The InChIKey is PXRJETREVCVADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N5O/c23-21-20(17(3-4-28-21)22(24,25)26)12-1-2-13-10-30(11-14(13)5-12)19(32)7-15-6-16-9-29-18(8-27)31(15)16/h1-5,9,15-16H,6-7,10-11H2/q+1.

What are the key properties of 7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile?

7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile has a molecular weight of 442.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile is sourced from PubChem (CID 153377742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).