3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline

C30H32F7N7O2 — CID 174180870

About 3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline

3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline (PubChem CID 174180870) has the molecular formula C30H32F7N7O2 and a molecular weight of 655.62 g/mol. Its IUPAC name is 3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline
• PubChem CID: 174180870
• Molecular Formula: C30H32F7N7O2
• Molecular Weight: 655.62 g/mol
• Exact Mass: 655.25
• IUPAC Name: 3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline
• SMILES: CC[C@@H]1NCCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5c(C(F)(F)F)cc(F)c(N)c5F)nc(c34)O[C@@H](C)[C@H]12
• InChI: InChI=1S/C30H32F7N7O2/c1-3-17-25-13(2)46-27-19-24(21(34)23(40-27)18-15(30(35,36)37)9-16(32)22(38)20(18)33)41-28(42-26(19)44(25)8-6-39-17)45-12-29-5-4-7-43(29)11-14(31)10-29/h9,13-14,17,25,39H,3-8,10-12,38H2,1-2H3/t13-,14+,17-,25+,29-/m0/s1
• InChIKey: FCHUBXNUUARAAJ-ASSPRCHXSA-N
• XLogP: 5.00
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline?

The IUPAC name of 3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline (CID 174180870) is 3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline.

What is the SMILES notation for 3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline?

The canonical SMILES for 3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline is CC[C@@H]1NCCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5c(C(F)(F)F)cc(F)c(N)c5F)nc(c34)O[C@@H](C)[C@H]12.

What is the InChIKey of 3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline?

The InChIKey is FCHUBXNUUARAAJ-ASSPRCHXSA-N. The full InChI is InChI=1S/C30H32F7N7O2/c1-3-17-25-13(2)46-27-19-24(21(34)23(40-27)18-15(30(35,36)37)9-16(32)22(38)20(18)33)41-28(42-26(19)44(25)8-6-39-17)45-12-29-5-4-7-43(29)11-14(31)10-29/h9,13-14,17,25,39H,3-8,10-12,38H2,1-2H3/t13-,14+,17-,25+,29-/m0/s1.

What are the key properties of 3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline?

3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline has a molecular weight of 655.62 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S,7S,8S)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2,6-difluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 174180870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).