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

C31H39F6N7O2 — CID 170595231

About ethane;2-fluoro-5-(13-fluoro-16-methoxy-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)-3-methyl-4-(trifluoromethyl)aniline;2-fluoro-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-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170595231) has the molecular formula C31H39F6N7O2 and a molecular weight of 655.69 g/mol. Its IUPAC name is ethane;2-fluoro-5-(13-fluoro-16-methoxy-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)-3-methyl-4-(trifluoromethyl)aniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: ethane;2-fluoro-5-(13-fluoro-16-methoxy-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)-3-methyl-4-(trifluoromethyl)aniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 170595231
• Molecular Formula: C31H39F6N7O2
• Molecular Weight: 655.69 g/mol
• Exact Mass: 655.31
• IUPAC Name: ethane;2-fluoro-5-(13-fluoro-16-methoxy-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)-3-methyl-4-(trifluoromethyl)aniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CC.COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)C1CNCCN21.FC1CC2CCCN2C1
• InChI: InChI=1S/C22H21F5N6O2.C7H12FN.C2H6/c1-8-14(22(25,26)27)10(6-11(28)15(8)23)17-16(24)18-13-19(32-21(31-18)34-3)33-5-4-29-7-12(33)9(2)35-20(13)30-17;8-6-4-7-2-1-3-9(7)5-6;1-2/h6,9,12,29H,4-5,7,28H2,1-3H3;6-7H,1-5H2;1-2H3
• InChIKey: UXMVYCLLWXQSPI-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.69
LogP ≤ 5	5.67
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 ethane;2-fluoro-5-(13-fluoro-16-methoxy-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)-3-methyl-4-(trifluoromethyl)aniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of ethane;2-fluoro-5-(13-fluoro-16-methoxy-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)-3-methyl-4-(trifluoromethyl)aniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170595231) is ethane;2-fluoro-5-(13-fluoro-16-methoxy-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)-3-methyl-4-(trifluoromethyl)aniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

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

The canonical SMILES for ethane;2-fluoro-5-(13-fluoro-16-methoxy-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)-3-methyl-4-(trifluoromethyl)aniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC.COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)C1CNCCN21.FC1CC2CCCN2C1.

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

The InChIKey is UXMVYCLLWXQSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N6O2.C7H12FN.C2H6/c1-8-14(22(25,26)27)10(6-11(28)15(8)23)17-16(24)18-13-19(32-21(31-18)34-3)33-5-4-29-7-12(33)9(2)35-20(13)30-17;8-6-4-7-2-1-3-9(7)5-6;1-2/h6,9,12,29H,4-5,7,28H2,1-3H3;6-7H,1-5H2;1-2H3.

What are the key properties of ethane;2-fluoro-5-(13-fluoro-16-methoxy-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)-3-methyl-4-(trifluoromethyl)aniline;2-fluoro-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-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 655.69 g/mol, XLogP of 5.67, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-fluoro-5-(13-fluoro-16-methoxy-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)-3-methyl-4-(trifluoromethyl)aniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170595231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).