2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione

C26H20F3N7O2S — CID 164850993

About 2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione

2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione (PubChem CID 164850993) has the molecular formula C26H20F3N7O2S and a molecular weight of 551.55 g/mol. Its IUPAC name is 2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione
• PubChem CID: 164850993
• Molecular Formula: C26H20F3N7O2S
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.14
• IUPAC Name: 2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CC1C2CCN(c3nc4ncc(Sc5cccnc5C(F)(F)F)nc4[nH]3)CC21
• InChI: InChI=1S/C26H20F3N7O2S/c27-26(28,29)20-18(6-3-8-30-20)39-19-10-31-21-22(32-19)34-25(33-21)35-9-7-13-16(11-35)17(13)12-36-23(37)14-4-1-2-5-15(14)24(36)38/h1-6,8,10,13,16-17H,7,9,11-12H2,(H,31,32,33,34)
• InChIKey: DECVZCRAPGIWCY-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione (CID 164850993) is 2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1C2CCN(c3nc4ncc(Sc5cccnc5C(F)(F)F)nc4[nH]3)CC21.

What is the InChIKey of 2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione?

The InChIKey is DECVZCRAPGIWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O2S/c27-26(28,29)20-18(6-3-8-30-20)39-19-10-31-21-22(32-19)34-25(33-21)35-9-7-13-16(11-35)17(13)12-36-23(37)14-4-1-2-5-15(14)24(36)38/h1-6,8,10,13,16-17H,7,9,11-12H2,(H,31,32,33,34).

What are the key properties of 2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione?

2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione has a molecular weight of 551.55 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 164850993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).