(4R,7R)-4-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene

C42H41F5N8O2 — CID 174149919

About (4R,7R)-4-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene

(4R,7R)-4-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene (PubChem CID 174149919) has the molecular formula C42H41F5N8O2 and a molecular weight of 784.83 g/mol. Its IUPAC name is (4R,7R)-4-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene.

Molecular Properties

• Compound Name: (4R,7R)-4-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
• PubChem CID: 174149919
• Molecular Formula: C42H41F5N8O2
• Molecular Weight: 784.83 g/mol
• Exact Mass: 784.33
• IUPAC Name: (4R,7R)-4-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COc6cnnc(C(F)(F)F)c6)CC7)nc5c3F)N3C[C@@H](CC)NC[C@H]3CCC4)c12
• InChI: InChI=1S/C42H41F5N8O2/c1-3-25-21-54-26(19-48-25)9-6-11-32-35-38(36(44)37(50-32)30-10-5-8-24-12-13-31(43)29(4-2)34(24)30)51-40(52-39(35)54)57-23-41-15-7-17-55(41)27(14-16-41)22-56-28-18-33(42(45,46)47)53-49-20-28/h2,5,8,10,12-13,18,20,25-27,48H,3,6-7,9,11,14-17,19,21-23H2,1H3/t25-,26-,27+,41+/m1/s1
• InChIKey: OMLZZRSINUYXDW-AJMMLVRRSA-N
• XLogP: 7.26
• TPSA: 101.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.83
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?

The IUPAC name of (4R,7R)-4-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene (CID 174149919) is (4R,7R)-4-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene.

What is the SMILES notation for (4R,7R)-4-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?

The canonical SMILES for (4R,7R)-4-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COc6cnnc(C(F)(F)F)c6)CC7)nc5c3F)N3C[C@@H](CC)NC[C@H]3CCC4)c12.

What is the InChIKey of (4R,7R)-4-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?

The InChIKey is OMLZZRSINUYXDW-AJMMLVRRSA-N. The full InChI is InChI=1S/C42H41F5N8O2/c1-3-25-21-54-26(19-48-25)9-6-11-32-35-38(36(44)37(50-32)30-10-5-8-24-12-13-31(43)29(4-2)34(24)30)51-40(52-39(35)54)57-23-41-15-7-17-55(41)27(14-16-41)22-56-28-18-33(42(45,46)47)53-49-20-28/h2,5,8,10,12-13,18,20,25-27,48H,3,6-7,9,11,14-17,19,21-23H2,1H3/t25-,26-,27+,41+/m1/s1.

What are the key properties of (4R,7R)-4-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?

(4R,7R)-4-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene has a molecular weight of 784.83 g/mol, XLogP of 7.26, 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-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[6-(trifluoromethyl)pyridazin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene is sourced from PubChem (CID 174149919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).