4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one

C30H29F4N6O2+ — CID 123183009

About 4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one

4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one (PubChem CID 123183009) has the molecular formula C30H29F4N6O2+ and a molecular weight of 581.59 g/mol. Its IUPAC name is 4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one.

Molecular Properties

• Compound Name: 4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
• PubChem CID: 123183009
• Molecular Formula: C30H29F4N6O2+
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.23
• IUPAC Name: 4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
• SMILES: CCc1cnccc1C(=O)N1CCN2C(=O)c3cn4nc(-c5ccc(C(F)(F)F)c(F)c5)cc(C(C)C)c4[n+]3C2(C)C1
• InChI: InChI=1S/C30H29F4N6O2/c1-5-18-14-35-9-8-20(18)27(41)37-10-11-38-28(42)25-15-39-26(40(25)29(38,4)16-37)21(17(2)3)13-24(36-39)19-6-7-22(23(31)12-19)30(32,33)34/h6-9,12-15,17H,5,10-11,16H2,1-4H3/q+1
• InChIKey: BXJJBPSFMZBHRS-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 74.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?

The IUPAC name of 4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one (CID 123183009) is 4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one.

What is the SMILES notation for 4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?

The canonical SMILES for 4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one is CCc1cnccc1C(=O)N1CCN2C(=O)c3cn4nc(-c5ccc(C(F)(F)F)c(F)c5)cc(C(C)C)c4[n+]3C2(C)C1.

What is the InChIKey of 4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?

The InChIKey is BXJJBPSFMZBHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N6O2/c1-5-18-14-35-9-8-20(18)27(41)37-10-11-38-28(42)25-15-39-26(40(25)29(38,4)16-37)21(17(2)3)13-24(36-39)19-6-7-22(23(31)12-19)30(32,33)34/h6-9,12-15,17H,5,10-11,16H2,1-4H3/q+1.

What are the key properties of 4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?

4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one has a molecular weight of 581.59 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one is sourced from PubChem (CID 123183009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).