2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide

C25H21F4N5O2S — CID 162659401

About 2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide

2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide (PubChem CID 162659401) has the molecular formula C25H21F4N5O2S and a molecular weight of 531.54 g/mol. Its IUPAC name is 2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide
• PubChem CID: 162659401
• Molecular Formula: C25H21F4N5O2S
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.14
• IUPAC Name: 2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide
• SMILES: N#Cc1ncc(N2C(=O)C3Cc4cc(F)c(C(=O)NC5CCCCC5)cc4CN3C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C25H21F4N5O2S/c26-19-7-13-8-21-23(36)34(16-9-18(25(27,28)29)20(10-30)31-11-16)24(37)33(21)12-14(13)6-17(19)22(35)32-15-4-2-1-3-5-15/h6-7,9,11,15,21H,1-5,8,12H2,(H,32,35)
• InChIKey: LCTWBBJGLJQNSK-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide?

The IUPAC name of 2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide (CID 162659401) is 2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide.

What is the SMILES notation for 2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide?

The canonical SMILES for 2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide is N#Cc1ncc(N2C(=O)C3Cc4cc(F)c(C(=O)NC5CCCCC5)cc4CN3C2=S)cc1C(F)(F)F.

What is the InChIKey of 2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide?

The InChIKey is LCTWBBJGLJQNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O2S/c26-19-7-13-8-21-23(36)34(16-9-18(25(27,28)29)20(10-30)31-11-16)24(37)33(21)12-14(13)6-17(19)22(35)32-15-4-2-1-3-5-15/h6-7,9,11,15,21H,1-5,8,12H2,(H,32,35).

What are the key properties of 2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide?

2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-cyclohexyl-8-fluoro-1-oxo-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-7-carboxamide is sourced from PubChem (CID 162659401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).