(4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene

C42H41F5N8O2 — CID 174150124

About (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene

(4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene (PubChem CID 174150124) has the molecular formula C42H41F5N8O2 and a molecular weight of 784.83 g/mol. Its IUPAC name is (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene.

Molecular Properties

• Compound Name: (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene
• PubChem CID: 174150124
• Molecular Formula: C42H41F5N8O2
• Molecular Weight: 784.83 g/mol
• Exact Mass: 784.33
• IUPAC Name: (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COc6ccnc(C(F)(F)F)n6)CC7)nc5c3F)NC[C@@H](CC)N[C@H]3C[C@@H]3CC4)c12
• InChI: InChI=1S/C42H41F5N8O2/c1-3-25-20-49-38-34-30(12-10-24-19-31(24)50-25)51-36(28-8-5-7-23-9-11-29(43)27(4-2)33(23)28)35(44)37(34)53-40(54-38)57-22-41-15-6-18-55(41)26(13-16-41)21-56-32-14-17-48-39(52-32)42(45,46)47/h2,5,7-9,11,14,17,24-26,31,50H,3,6,10,12-13,15-16,18-22H2,1H3,(H,49,53,54)/t24-,25+,26-,31-,41-/m0/s1
• InChIKey: AREONSWZOKDCJA-UDYJBKRISA-N
• XLogP: 7.48
• TPSA: 110.21 Ų
• H-Bond Donors: 2
• 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	7.48
H-Bond Donors ≤ 5	2
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 (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene?

The IUPAC name of (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene (CID 174150124) is (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene.

What is the SMILES notation for (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene?

The canonical SMILES for (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COc6ccnc(C(F)(F)F)n6)CC7)nc5c3F)NC[C@@H](CC)N[C@H]3C[C@@H]3CC4)c12.

What is the InChIKey of (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene?

The InChIKey is AREONSWZOKDCJA-UDYJBKRISA-N. The full InChI is InChI=1S/C42H41F5N8O2/c1-3-25-20-49-38-34-30(12-10-24-19-31(24)50-25)51-36(28-8-5-7-23-9-11-29(43)27(4-2)33(23)28)35(44)37(34)53-40(54-38)57-22-41-15-6-18-55(41)26(13-16-41)21-56-32-14-17-48-39(52-32)42(45,46)47/h2,5,7-9,11,14,17,24-26,31,50H,3,6,10,12-13,15-16,18-22H2,1H3,(H,49,53,54)/t24-,25+,26-,31-,41-/m0/s1.

What are the key properties of (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene?

(4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene has a molecular weight of 784.83 g/mol, XLogP of 7.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene is sourced from PubChem (CID 174150124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).