ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine

C32H46F5N7O3 — CID 170594832

About ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine

ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine (PubChem CID 170594832) has the molecular formula C32H46F5N7O3 and a molecular weight of 671.76 g/mol. Its IUPAC name is ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine.

Molecular Properties

• Compound Name: ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine
• PubChem CID: 170594832
• Molecular Formula: C32H46F5N7O3
• Molecular Weight: 671.76 g/mol
• Exact Mass: 671.36
• IUPAC Name: ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine
• SMILES: CC.COCC1CCCN1C.COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)CCNCCN2C
• InChI: InChI=1S/C23H25F5N6O2.C7H15NO.C2H6/c1-10-5-6-30-7-8-34(3)20-14-19(32-22(33-20)35-4)17(25)18(31-21(14)36-10)12-9-13(29)16(24)11(2)15(12)23(26,27)28;1-8-5-3-4-7(8)6-9-2;1-2/h9-10,30H,5-8,29H2,1-4H3;7H,3-6H2,1-2H3;1-2H3
• InChIKey: ZIJBBQNXDMHXHO-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.76
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine?

The IUPAC name of ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine (CID 170594832) is ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine.

What is the SMILES notation for ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine?

The canonical SMILES for ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine is CC.COCC1CCCN1C.COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)CCNCCN2C.

What is the InChIKey of ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine?

The InChIKey is ZIJBBQNXDMHXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N6O2.C7H15NO.C2H6/c1-10-5-6-30-7-8-34(3)20-14-19(32-22(33-20)35-4)17(25)18(31-21(14)36-10)12-9-13(29)16(24)11(2)15(12)23(26,27)28;1-8-5-3-4-7(8)6-9-2;1-2/h9-10,30H,5-8,29H2,1-4H3;7H,3-6H2,1-2H3;1-2H3.

What are the key properties of ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine?

ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine has a molecular weight of 671.76 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-fluoro-5-(13-fluoro-16-methoxy-2,8-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;2-(methoxymethyl)-1-methylpyrrolidine is sourced from PubChem (CID 170594832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).