(4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile

C24H20BF5N6OS — CID 166535319

About (4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile

(4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile (PubChem CID 166535319) has the molecular formula C24H20BF5N6OS and a molecular weight of 546.33 g/mol. Its IUPAC name is (4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile
• PubChem CID: 166535319
• Molecular Formula: C24H20BF5N6OS
• Molecular Weight: 546.33 g/mol
• Exact Mass: 546.14
• IUPAC Name: (4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile
• SMILES: C=C/C(F)=c1/sc(N)c(C#N)/c1=C\c1c(C(F)(F)F)cc2c(N3CB4CCC(C3)N4)nc(OC)nc2c1F
• InChI: InChI=1S/C24H20BF5N6OS/c1-3-17(26)20-12(15(8-31)21(32)38-20)6-13-16(24(28,29)30)7-14-19(18(13)27)33-23(37-2)34-22(14)36-9-11-4-5-25(10-36)35-11/h3,6-7,11,35H,1,4-5,9-10,32H2,2H3/b12-6+,20-17-
• InChIKey: SYJYDJWUXBOMEK-WEWJXLNHSA-N
• XLogP: 3.12
• TPSA: 100.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.33
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile?

The IUPAC name of (4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile (CID 166535319) is (4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile.

What is the SMILES notation for (4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile?

The canonical SMILES for (4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile is C=C/C(F)=c1/sc(N)c(C#N)/c1=C\c1c(C(F)(F)F)cc2c(N3CB4CCC(C3)N4)nc(OC)nc2c1F.

What is the InChIKey of (4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile?

The InChIKey is SYJYDJWUXBOMEK-WEWJXLNHSA-N. The full InChI is InChI=1S/C24H20BF5N6OS/c1-3-17(26)20-12(15(8-31)21(32)38-20)6-13-16(24(28,29)30)7-14-19(18(13)27)33-23(37-2)34-22(14)36-9-11-4-5-25(10-36)35-11/h3,6-7,11,35H,1,4-5,9-10,32H2,2H3/b12-6+,20-17-.

What are the key properties of (4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile?

(4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile has a molecular weight of 546.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile is sourced from PubChem (CID 166535319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).