1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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

C31H40F7N7O2 — CID 170595109

About 1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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

1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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 170595109) has the molecular formula C31H40F7N7O2 and a molecular weight of 675.69 g/mol. Its IUPAC name is 1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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: 1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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: 170595109
• Molecular Formula: C31H40F7N7O2
• Molecular Weight: 675.69 g/mol
• Exact Mass: 675.31
• IUPAC Name: 1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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)CCNCCN2.FC1CN2CCCC2C1F
• InChI: InChI=1S/C22H23F5N6O2.C7H11F2N.C2H6/c1-9-4-5-29-6-7-30-19-13-18(32-21(33-19)34-3)16(24)17(31-20(13)35-9)11-8-12(28)15(23)10(2)14(11)22(25,26)27;8-5-4-10-3-1-2-6(10)7(5)9;1-2/h8-9,29H,4-7,28H2,1-3H3,(H,30,32,33);5-7H,1-4H2;1-2H3
• InChIKey: JUBPYKWSJGIZCF-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 110.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.69
LogP ≤ 5	6.23
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 1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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 1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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 170595109) is 1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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 1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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 1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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)CCNCCN2.FC1CN2CCCC2C1F.

What is the InChIKey of 1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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 JUBPYKWSJGIZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N6O2.C7H11F2N.C2H6/c1-9-4-5-29-6-7-30-19-13-18(32-21(33-19)34-3)16(24)17(31-20(13)35-9)11-8-12(28)15(23)10(2)14(11)22(25,26)27;8-5-4-10-3-1-2-6(10)7(5)9;1-2/h8-9,29H,4-7,28H2,1-3H3,(H,30,32,33);5-7H,1-4H2;1-2H3.

What are the key properties of 1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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?

1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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 675.69 g/mol, XLogP of 6.23, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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 170595109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).