5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline

C31H34F7N7O2 — CID 174177379

About 5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline

5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 174177379) has the molecular formula C31H34F7N7O2 and a molecular weight of 669.65 g/mol. Its IUPAC name is 5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 174177379
• Molecular Formula: C31H34F7N7O2
• Molecular Weight: 669.65 g/mol
• Exact Mass: 669.27
• IUPAC Name: 5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5[C@H](CC(F)F)CC6)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C31H34F7N7O2/c1-14-22(31(36,37)38)17(11-18(39)23(14)34)25-24(35)26-21-27(44-9-7-40-12-19(44)15(2)47-28(21)41-25)43-29(42-26)46-13-30-5-3-8-45(30)16(4-6-30)10-20(32)33/h11,15-16,19-20,40H,3-10,12-13,39H2,1-2H3/t15-,16-,19-,30-/m0/s1
• InChIKey: YNMYLQGMROVWFL-IOOCYUTQSA-N
• XLogP: 5.47
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.65
LogP ≤ 5	5.47
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 5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline (CID 174177379) is 5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5[C@H](CC(F)F)CC6)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The InChIKey is YNMYLQGMROVWFL-IOOCYUTQSA-N. The full InChI is InChI=1S/C31H34F7N7O2/c1-14-22(31(36,37)38)17(11-18(39)23(14)34)25-24(35)26-21-27(44-9-7-40-12-19(44)15(2)47-28(21)41-25)43-29(42-26)46-13-30-5-3-8-45(30)16(4-6-30)10-20(32)33/h11,15-16,19-20,40H,3-10,12-13,39H2,1-2H3/t15-,16-,19-,30-/m0/s1.

What are the key properties of 5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline?

5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 669.65 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-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-fluoro-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 174177379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).