7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline

C33H44F7N7O2 — CID 170594404

About 7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline

7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 170594404) has the molecular formula C33H44F7N7O2 and a molecular weight of 703.75 g/mol. Its IUPAC name is 7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 170594404
• Molecular Formula: C33H44F7N7O2
• Molecular Weight: 703.75 g/mol
• Exact Mass: 703.34
• IUPAC Name: 7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline
• SMILES: CC.COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)CC(C)NCCN2.FC1(F)CCN2CCCC2C1
• InChI: InChI=1S/C23H25F5N6O2.C8H13F2N.C2H6/c1-9-7-10(2)36-21-14-19(33-22(35-4)34-20(14)31-6-5-30-9)17(25)18(32-21)12-8-13(29)16(24)11(3)15(12)23(26,27)28;9-8(10)3-5-11-4-1-2-7(11)6-8;1-2/h8-10,30H,5-7,29H2,1-4H3,(H,31,33,34);7H,1-6H2;1-2H3
• InChIKey: BGEWITNJJANZMF-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 110.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.75
LogP ≤ 5	7.36
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 7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline (CID 170594404) is 7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline is CC.COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)CC(C)NCCN2.FC1(F)CCN2CCCC2C1.

What is the InChIKey of 7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline?

The InChIKey is BGEWITNJJANZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N6O2.C8H13F2N.C2H6/c1-9-7-10(2)36-21-14-19(33-22(35-4)34-20(14)31-6-5-30-9)17(25)18(32-21)12-8-13(29)16(24)11(3)15(12)23(26,27)28;9-8(10)3-5-11-4-1-2-7(11)6-8;1-2/h8-10,30H,5-7,29H2,1-4H3,(H,31,33,34);7H,1-6H2;1-2H3.

What are the key properties of 7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline?

7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 703.75 g/mol, XLogP of 7.36, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-6,8-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)-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170594404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).