1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile

C31H38FN9O — CID 163458346

About 1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile

1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile (PubChem CID 163458346) has the molecular formula C31H38FN9O and a molecular weight of 571.71 g/mol. Its IUPAC name is 1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 163458346
• Molecular Formula: C31H38FN9O
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.32
• IUPAC Name: 1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile
• SMILES: [H]/N=C(/CNCCC1(c2nn[nH]n2)C2=C(C=C(C(=O)N3CCCCC3)CC2)CCc2cc(F)ccc21)N1CCCC1C#N
• InChI: InChI=1S/C31H38FN9O/c32-24-9-11-27-22(18-24)7-6-21-17-23(29(42)40-14-2-1-3-15-40)8-10-26(21)31(27,30-36-38-39-37-30)12-13-35-20-28(34)41-16-4-5-25(41)19-33/h9,11,17-18,25,34-35H,1-8,10,12-16,20H2,(H,36,37,38,39)/b34-28-
• InChIKey: BMKUYZHZXPZMTP-BFYITVNDSA-N
• XLogP: 3.55
• TPSA: 137.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile?

The IUPAC name of 1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile (CID 163458346) is 1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for 1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for 1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile is [H]/N=C(/CNCCC1(c2nn[nH]n2)C2=C(C=C(C(=O)N3CCCCC3)CC2)CCc2cc(F)ccc21)N1CCCC1C#N.

What is the InChIKey of 1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile?

The InChIKey is BMKUYZHZXPZMTP-BFYITVNDSA-N. The full InChI is InChI=1S/C31H38FN9O/c32-24-9-11-27-22(18-24)7-6-21-17-23(29(42)40-14-2-1-3-15-40)8-10-26(21)31(27,30-36-38-39-37-30)12-13-35-20-28(34)41-16-4-5-25(41)19-33/h9,11,17-18,25,34-35H,1-8,10,12-16,20H2,(H,36,37,38,39)/b34-28-.

What are the key properties of 1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile?

1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile has a molecular weight of 571.71 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[6-fluoro-13-(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaenyl]ethylamino]ethanimidoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 163458346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).