2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine

C42H46F4N8O2 — CID 169255486

About 2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine

2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine (PubChem CID 169255486) has the molecular formula C42H46F4N8O2 and a molecular weight of 770.88 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine
• PubChem CID: 169255486
• Molecular Formula: C42H46F4N8O2
• Molecular Weight: 770.88 g/mol
• Exact Mass: 770.37
• IUPAC Name: 2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NC(CNCCCC)CCC4)c12.COc1cnc(C(F)F)cn1
• InChI: InChI=1S/C36H40F2N6O.C6H6F2N2O/c1-3-5-18-39-21-24-11-7-13-28-30-33(42-35(43-34(30)40-24)45-22-36-16-8-19-44(36)20-9-17-36)31(38)32(41-28)26-12-6-10-23-14-15-27(37)25(4-2)29(23)26;1-11-5-3-9-4(2-10-5)6(7)8/h2,6,10,12,14-15,24,39H,3,5,7-9,11,13,16-22H2,1H3,(H,40,42,43);2-3,6H,1H3
• InChIKey: HHRNOIAIABPXOX-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 110.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.88
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine?

The IUPAC name of 2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine (CID 169255486) is 2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine.

What is the SMILES notation for 2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine?

The canonical SMILES for 2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NC(CNCCCC)CCC4)c12.COc1cnc(C(F)F)cn1.

What is the InChIKey of 2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine?

The InChIKey is HHRNOIAIABPXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N6O.C6H6F2N2O/c1-3-5-18-39-21-24-11-7-13-28-30-33(42-35(43-34(30)40-24)45-22-36-16-8-19-44(36)20-9-17-36)31(38)32(41-28)26-12-6-10-23-14-15-27(37)25(4-2)29(23)26;1-11-5-3-9-4(2-10-5)6(7)8/h2,6,10,12,14-15,24,39H,3,5,7-9,11,13,16-22H2,1H3,(H,40,42,43);2-3,6H,1H3.

What are the key properties of 2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine?

2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine has a molecular weight of 770.88 g/mol, XLogP of 8.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-5-methoxypyrazine;N-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]butan-1-amine is sourced from PubChem (CID 169255486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).