(4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

C41H41F5N8O2 — CID 174150126

About (4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

(4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (PubChem CID 174150126) has the molecular formula C41H41F5N8O2 and a molecular weight of 772.82 g/mol. Its IUPAC name is (4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.

Molecular Properties

• Compound Name: (4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
• PubChem CID: 174150126
• Molecular Formula: C41H41F5N8O2
• Molecular Weight: 772.82 g/mol
• Exact Mass: 772.33
• IUPAC Name: (4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
• SMILES: C=C1C[C@@H]2CN[C@H](CC)CN2c2nc(OC[C@@]34CCCN3[C@H](COc3ccnc(C(F)(F)F)n3)CC4)nc3c(F)c(-c4cccc5ccc(F)c(C)c45)nc1c23
• InChI: InChI=1S/C41H41F5N8O2/c1-4-25-19-53-27(18-48-25)17-22(2)34-32-36(33(43)35(50-34)28-8-5-7-24-9-10-29(42)23(3)31(24)28)51-39(52-37(32)53)56-21-40-13-6-16-54(40)26(11-14-40)20-55-30-12-15-47-38(49-30)41(44,45)46/h5,7-10,12,15,25-27,48H,2,4,6,11,13-14,16-21H2,1,3H3/t25-,26+,27-,40+/m1/s1
• InChIKey: XHHXVJSUGFLFBI-RMXUCBNLSA-N
• XLogP: 7.67
• TPSA: 101.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.82
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

The IUPAC name of (4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (CID 174150126) is (4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.

What is the SMILES notation for (4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

The canonical SMILES for (4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is C=C1C[C@@H]2CN[C@H](CC)CN2c2nc(OC[C@@]34CCCN3[C@H](COc3ccnc(C(F)(F)F)n3)CC4)nc3c(F)c(-c4cccc5ccc(F)c(C)c45)nc1c23.

What is the InChIKey of (4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

The InChIKey is XHHXVJSUGFLFBI-RMXUCBNLSA-N. The full InChI is InChI=1S/C41H41F5N8O2/c1-4-25-19-53-27(18-48-25)17-22(2)34-32-36(33(43)35(50-34)28-8-5-7-24-9-10-29(42)23(3)31(24)28)51-39(52-37(32)53)56-21-40-13-6-16-54(40)26(11-14-40)20-55-30-12-15-47-38(49-30)41(44,45)46/h5,7-10,12,15,25-27,48H,2,4,6,11,13-14,16-21H2,1,3H3/t25-,26+,27-,40+/m1/s1.

What are the key properties of (4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

(4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene has a molecular weight of 772.82 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-4-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-9-methylidene-16-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is sourced from PubChem (CID 174150126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).