tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane

C49H55F11N6O6 — CID 169254982

About tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane

tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane (PubChem CID 169254982) has the molecular formula C49H55F11N6O6 and a molecular weight of 1032.99 g/mol. Its IUPAC name is tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane
• PubChem CID: 169254982
• Molecular Formula: C49H55F11N6O6
• Molecular Weight: 1032.99 g/mol
• Exact Mass: 1032.40
• IUPAC Name: tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OCC6(CN7CCC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC7)CC6)nc5c3F)N3CCN(C(=O)OC(C)(C)C)CC3CC4)c12.CC
• InChI: InChI=1S/C47H49F11N6O6.C2H6/c1-6-30-32(48)9-7-27-19-29(68-25-66-5)20-31(34(27)30)37-36(49)38-35-33(59-37)10-8-28-21-63(41(65)70-42(2,3)4)17-18-64(28)39(35)61-40(60-38)67-24-43(13-14-43)23-62-15-11-26(12-16-62)22-69-44(45(50,51)52,46(53,54)55)47(56,57)58;1-2/h1,7,9,19-20,26,28H,8,10-18,21-25H2,2-5H3;1-2H3
• InChIKey: DBOBPTJTJUCBAK-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 111.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.99
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane?

The IUPAC name of tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane (CID 169254982) is tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane.

What is the SMILES notation for tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane?

The canonical SMILES for tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane is C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OCC6(CN7CCC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC7)CC6)nc5c3F)N3CCN(C(=O)OC(C)(C)C)CC3CC4)c12.CC.

What is the InChIKey of tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane?

The InChIKey is DBOBPTJTJUCBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49F11N6O6.C2H6/c1-6-30-32(48)9-7-27-19-29(68-25-66-5)20-31(34(27)30)37-36(49)38-35-33(59-37)10-8-28-21-63(41(65)70-42(2,3)4)17-18-64(28)39(35)61-40(60-38)67-24-43(13-14-43)23-62-15-11-26(12-16-62)22-69-44(45(50,51)52,46(53,54)55)47(56,57)58;1-2/h1,7,9,19-20,26,28H,8,10-18,21-25H2,2-5H3;1-2H3.

What are the key properties of tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane?

tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane has a molecular weight of 1032.99 g/mol, XLogP of 10.80, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[1-[[4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane is sourced from PubChem (CID 169254982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).