5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol

C39H35F5N8O3 — CID 170367569

About 5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol (PubChem CID 170367569) has the molecular formula C39H35F5N8O3 and a molecular weight of 758.75 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol
• PubChem CID: 170367569
• Molecular Formula: C39H35F5N8O3
• Molecular Weight: 758.75 g/mol
• Exact Mass: 758.28
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COc6cnc(C(F)(F)F)cn6)CC7)nc5c3F)N3CCNC[C@H]3CC4)c12
• InChI: InChI=1S/C39H35F5N8O3/c1-2-25-27(40)6-4-21-14-24(53)15-26(31(21)25)34-33(41)35-32-28(48-34)7-5-22-16-45-11-13-51(22)36(32)50-37(49-35)55-20-38-9-3-12-52(38)23(8-10-38)19-54-30-18-46-29(17-47-30)39(42,43)44/h1,4,6,14-15,17-18,22-23,45,53H,3,5,7-13,16,19-20H2/t22-,23+,38+/m1/s1
• InChIKey: JUAOLCHDUYSJQH-POFXTEQWSA-N
• XLogP: 5.80
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.75
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol (CID 170367569) is 5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COc6cnc(C(F)(F)F)cn6)CC7)nc5c3F)N3CCNC[C@H]3CC4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol?

The InChIKey is JUAOLCHDUYSJQH-POFXTEQWSA-N. The full InChI is InChI=1S/C39H35F5N8O3/c1-2-25-27(40)6-4-21-14-24(53)15-26(31(21)25)34-33(41)35-32-28(48-34)7-5-22-16-45-11-13-51(22)36(32)50-37(49-35)55-20-38-9-3-12-52(38)23(8-10-38)19-54-30-18-46-29(17-47-30)39(42,43)44/h1,4,6,14-15,17-18,22-23,45,53H,3,5,7-13,16,19-20H2/t22-,23+,38+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol has a molecular weight of 758.75 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(7R)-13-fluoro-16-[[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol is sourced from PubChem (CID 170367569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).