2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline

C29H32F7N7O2 — CID 170421945

About 2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline

2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline (PubChem CID 170421945) has the molecular formula C29H32F7N7O2 and a molecular weight of 643.61 g/mol. Its IUPAC name is 2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline
• PubChem CID: 170421945
• Molecular Formula: C29H32F7N7O2
• Molecular Weight: 643.61 g/mol
• Exact Mass: 643.25
• IUPAC Name: 2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline
• SMILES: CC1CNCC[C@H](C)Oc2nc(-c3cc(N)c(F)c(F)c3C(F)(F)F)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N1
• InChI: InChI=1S/C29H32F7N7O2/c1-13-10-38-6-4-14(2)45-26-18-24(22(33)23(40-26)16-8-17(37)20(31)21(32)19(16)29(34,35)36)41-27(42-25(18)39-13)44-12-28-5-3-7-43(28)11-15(30)9-28/h8,13-15,38H,3-7,9-12,37H2,1-2H3,(H,39,41,42)/t13?,14-,15+,28-/m0/s1
• InChIKey: XWAJTZLYTRDVMK-AANPSBTQSA-N
• XLogP: 5.23
• TPSA: 110.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
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 2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline?

The IUPAC name of 2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline (CID 170421945) is 2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline.

What is the SMILES notation for 2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline?

The canonical SMILES for 2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline is CC1CNCC[C@H](C)Oc2nc(-c3cc(N)c(F)c(F)c3C(F)(F)F)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N1.

What is the InChIKey of 2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline?

The InChIKey is XWAJTZLYTRDVMK-AANPSBTQSA-N. The full InChI is InChI=1S/C29H32F7N7O2/c1-13-10-38-6-4-14(2)45-26-18-24(22(33)23(40-26)16-8-17(37)20(31)21(32)19(16)29(34,35)36)41-27(42-25(18)39-13)44-12-28-5-3-7-43(28)11-15(30)9-28/h8,13-15,38H,3-7,9-12,37H2,1-2H3,(H,39,41,42)/t13?,14-,15+,28-/m0/s1.

What are the key properties of 2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline?

2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline has a molecular weight of 643.61 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-5-[(8S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170421945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).