[[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene

C50H59F5N8O4S — CID 176663834

About [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene

[[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene (PubChem CID 176663834) has the molecular formula C50H59F5N8O4S and a molecular weight of 963.13 g/mol. Its IUPAC name is [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene.

Molecular Properties

• Compound Name: [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene
• PubChem CID: 176663834
• Molecular Formula: C50H59F5N8O4S
• Molecular Weight: 963.13 g/mol
• Exact Mass: 962.43
• IUPAC Name: [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene
• SMILES: C=C.CCCCCCCCCCCC(=O)OCNc1sc2cccc(-c3c(C(F)(F)F)c4c5c(nc(OC[C@@]67CCCN6CC(F)C7)nc5c3F)N(C(C)c3cccnc3N)CCO4)c2c1C#N
• InChI: InChI=1S/C48H55F5N8O4S.C2H4/c1-3-4-5-6-7-8-9-10-11-18-35(62)65-28-57-45-33(25-54)36-32(15-12-17-34(36)66-45)37-39(48(51,52)53)42-38-41(40(37)50)58-46(64-27-47-19-14-21-60(47)26-30(49)24-47)59-44(38)61(22-23-63-42)29(2)31-16-13-20-56-43(31)55;1-2/h12-13,15-17,20,29-30,57H,3-11,14,18-19,21-24,26-28H2,1-2H3,(H2,55,56);1-2H2/t29?,30?,47-;/m0./s1
• InChIKey: XFQDHFFBAFXROR-OGTTVAOFSA-N
• XLogP: 12.07
• TPSA: 151.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.13
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene?

The IUPAC name of [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene (CID 176663834) is [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene.

What is the SMILES notation for [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene?

The canonical SMILES for [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene is C=C.CCCCCCCCCCCC(=O)OCNc1sc2cccc(-c3c(C(F)(F)F)c4c5c(nc(OC[C@@]67CCCN6CC(F)C7)nc5c3F)N(C(C)c3cccnc3N)CCO4)c2c1C#N.

What is the InChIKey of [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene?

The InChIKey is XFQDHFFBAFXROR-OGTTVAOFSA-N. The full InChI is InChI=1S/C48H55F5N8O4S.C2H4/c1-3-4-5-6-7-8-9-10-11-18-35(62)65-28-57-45-33(25-54)36-32(15-12-17-34(36)66-45)37-39(48(51,52)53)42-38-41(40(37)50)58-46(64-27-47-19-14-21-60(47)26-30(49)24-47)59-44(38)61(22-23-63-42)29(2)31-16-13-20-56-43(31)55;1-2/h12-13,15-17,20,29-30,57H,3-11,14,18-19,21-24,26-28H2,1-2H3,(H2,55,56);1-2H2/t29?,30?,47-;/m0./s1.

What are the key properties of [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene?

[[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene has a molecular weight of 963.13 g/mol, XLogP of 12.07, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]amino]methyl dodecanoate;ethene is sourced from PubChem (CID 176663834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).