4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol

C35H36F6N6O2 — CID 174148446

About 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol

4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol (PubChem CID 174148446) has the molecular formula C35H36F6N6O2 and a molecular weight of 686.70 g/mol. Its IUPAC name is 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol
• PubChem CID: 174148446
• Molecular Formula: C35H36F6N6O2
• Molecular Weight: 686.70 g/mol
• Exact Mass: 686.28
• IUPAC Name: 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol
• SMILES: CC[C@@H]1NCCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(CC(F)(F)F)c56)nc(c34)CC[C@H]12
• InChI: InChI=1S/C35H36F6N6O2/c1-2-24-26-7-6-25-28-31(29(38)30(43-25)21-13-20(48)12-18-4-5-23(37)22(27(18)21)15-35(39,40)41)44-33(45-32(28)47(26)11-9-42-24)49-17-34-8-3-10-46(34)16-19(36)14-34/h4-5,12-13,19,24,26,42,48H,2-3,6-11,14-17H2,1H3/t19-,24+,26-,34+/m1/s1
• InChIKey: MHIDPVRFBATXQW-IRSJHKDPSA-N
• XLogP: 6.39
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.70
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol?

The IUPAC name of 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol (CID 174148446) is 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol.

What is the SMILES notation for 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol?

The canonical SMILES for 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol is CC[C@@H]1NCCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(CC(F)(F)F)c56)nc(c34)CC[C@H]12.

What is the InChIKey of 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol?

The InChIKey is MHIDPVRFBATXQW-IRSJHKDPSA-N. The full InChI is InChI=1S/C35H36F6N6O2/c1-2-24-26-7-6-25-28-31(29(38)30(43-25)21-13-20(48)12-18-4-5-23(37)22(27(18)21)15-35(39,40)41)44-33(45-32(28)47(26)11-9-42-24)49-17-34-8-3-10-46(34)16-19(36)14-34/h4-5,12-13,19,24,26,42,48H,2-3,6-11,14-17H2,1H3/t19-,24+,26-,34+/m1/s1.

What are the key properties of 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol?

4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol has a molecular weight of 686.70 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-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]-6-fluoro-5-(2,2,2-trifluoroethyl)naphthalen-2-ol is sourced from PubChem (CID 174148446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).