5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine

C35H36F5N7O — CID 176660942

About 5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine

5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine (PubChem CID 176660942) has the molecular formula C35H36F5N7O and a molecular weight of 665.71 g/mol. Its IUPAC name is 5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine.

Molecular Properties

• Compound Name: 5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine
• PubChem CID: 176660942
• Molecular Formula: C35H36F5N7O
• Molecular Weight: 665.71 g/mol
• Exact Mass: 665.29
• IUPAC Name: 5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine
• SMILES: C#Cc1c(F)c(F)cc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NC(C(F)NC(F)CCC)CC4)c12
• InChI: InChI=1S/C35H36F5N7O/c1-3-7-25(37)44-32(40)24-9-8-23-27-31(45-34(46-33(27)43-24)48-17-35-10-5-12-47(35)13-6-11-35)29(39)30(42-23)21-16-19(41)14-18-15-22(36)28(38)20(4-2)26(18)21/h2,14-16,24-25,32,44H,3,5-13,17,41H2,1H3,(H,43,45,46)
• InChIKey: SUEVTGKMGFIFNZ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 101.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.71
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine?

The IUPAC name of 5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine (CID 176660942) is 5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine.

What is the SMILES notation for 5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine?

The canonical SMILES for 5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine is C#Cc1c(F)c(F)cc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NC(C(F)NC(F)CCC)CC4)c12.

What is the InChIKey of 5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine?

The InChIKey is SUEVTGKMGFIFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F5N7O/c1-3-7-25(37)44-32(40)24-9-8-23-27-31(45-34(46-33(27)43-24)48-17-35-10-5-12-47(35)13-6-11-35)29(39)30(42-23)21-16-19(41)14-18-15-22(36)28(38)20(4-2)26(18)21/h2,14-16,24-25,32,44H,3,5-13,17,41H2,1H3,(H,43,45,46).

What are the key properties of 5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine?

5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine has a molecular weight of 665.71 g/mol, XLogP of 6.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6,7-difluoro-4-[6-fluoro-12-[fluoro-(1-fluorobutylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-amine is sourced from PubChem (CID 176660942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).