30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine

C36H44F5N7 — CID 170957443

About 30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine

30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine (PubChem CID 170957443) has the molecular formula C36H44F5N7 and a molecular weight of 669.79 g/mol. Its IUPAC name is 30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine.

Molecular Properties

• Compound Name: 30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine
• PubChem CID: 170957443
• Molecular Formula: C36H44F5N7
• Molecular Weight: 669.79 g/mol
• Exact Mass: 669.36
• IUPAC Name: 30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine
• SMILES: C=C1CCCCc2c(cc(N)cc2C(F)(F)F)-c2ncc3c(nc(CCC45CCCN4CC(F)C5)nc3c2F)N2CCCC(CCN1)C2
• InChI: InChI=1S/C36H44F5N7/c1-22-6-2-3-8-26-27(16-25(42)17-29(26)36(39,40)41)32-31(38)33-28(19-44-32)34(47-14-4-7-23(20-47)10-13-43-22)46-30(45-33)9-12-35-11-5-15-48(35)21-24(37)18-35/h16-17,19,23-24,43H,1-15,18,20-21,42H2
• InChIKey: JKFNCEJZWWTWKN-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 83.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.79
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine?

The IUPAC name of 30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine (CID 170957443) is 30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine.

What is the SMILES notation for 30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine?

The canonical SMILES for 30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine is C=C1CCCCc2c(cc(N)cc2C(F)(F)F)-c2ncc3c(nc(CCC45CCCN4CC(F)C5)nc3c2F)N2CCCC(CCN1)C2.

What is the InChIKey of 30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine?

The InChIKey is JKFNCEJZWWTWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F5N7/c1-22-6-2-3-8-26-27(16-25(42)17-29(26)36(39,40)41)32-31(38)33-28(19-44-32)34(47-14-4-7-23(20-47)10-13-43-22)46-30(45-33)9-12-35-11-5-15-48(35)21-24(37)18-35/h16-17,19,23-24,43H,1-15,18,20-21,42H2.

What are the key properties of 30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine?

30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine has a molecular weight of 669.79 g/mol, XLogP of 7.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 30-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-21-methylidene-15-(trifluoromethyl)-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine is sourced from PubChem (CID 170957443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).