ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane

C41H42F13N7O2 — CID 176660988

About ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane

ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane (PubChem CID 176660988) has the molecular formula C41H42F13N7O2 and a molecular weight of 911.81 g/mol. Its IUPAC name is ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane.

Molecular Properties

• Compound Name: ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane
• PubChem CID: 176660988
• Molecular Formula: C41H42F13N7O2
• Molecular Weight: 911.81 g/mol
• Exact Mass: 911.32
• IUPAC Name: ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane
• SMILES: C#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CC(F)NC(F)C3CCC4)c12.CC.COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C34H33F4N7O.C5H3F9O.C2H6/c1-2-20-22(35)9-8-18-14-19(39)15-21(26(18)20)29-28(37)30-27-23(40-29)6-3-7-24-31(38)41-25(36)16-45(24)32(27)43-33(42-30)46-17-34-10-4-12-44(34)13-5-11-34;1-15-2(3(6,7)8,4(9,10)11)5(12,13)14;1-2/h1,8-9,14-15,24-25,31,41H,3-7,10-13,16-17,39H2;1H3;1-2H3
• InChIKey: HVLCWYVVJDWYQC-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.81
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane?

The IUPAC name of ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane (CID 176660988) is ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane.

What is the SMILES notation for ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane?

The canonical SMILES for ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane is C#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CC(F)NC(F)C3CCC4)c12.CC.COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane?

The InChIKey is HVLCWYVVJDWYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N7O.C5H3F9O.C2H6/c1-2-20-22(35)9-8-18-14-19(39)15-21(26(18)20)29-28(37)30-27-23(40-29)6-3-7-24-31(38)41-25(36)16-45(24)32(27)43-33(42-30)46-17-34-10-4-12-44(34)13-5-11-34;1-15-2(3(6,7)8,4(9,10)11)5(12,13)14;1-2/h1,8-9,14-15,24-25,31,41H,3-7,10-13,16-17,39H2;1H3;1-2H3.

What are the key properties of ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane?

ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane has a molecular weight of 911.81 g/mol, XLogP of 9.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane is sourced from PubChem (CID 176660988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).