(4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

C41H37F5N8O2 — CID 169315542

About (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

(4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (PubChem CID 169315542) has the molecular formula C41H37F5N8O2 and a molecular weight of 768.79 g/mol. Its IUPAC name is (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene.

Molecular Properties

• Compound Name: (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
• PubChem CID: 169315542
• Molecular Formula: C41H37F5N8O2
• Molecular Weight: 768.79 g/mol
• Exact Mass: 768.30
• IUPAC Name: (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COc6ccnc(C(F)(F)F)n6)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
• InChI: InChI=1S/C41H37F5N8O2/c1-2-25-27(42)9-7-22-5-3-6-26(32(22)25)35-34(43)36-33-29(49-35)11-12-30-28-10-8-23(48-28)19-53(30)37(33)52-39(51-36)56-21-40-15-4-18-54(40)24(13-16-40)20-55-31-14-17-47-38(50-31)41(44,45)46/h1,3,5-7,9,14,17,23-24,28,30,48H,4,8,10-13,15-16,18-21H2/t23-,24+,28+,30-,40+/m1/s1
• InChIKey: MIVADTZBVOXEBZ-MYDLQFTRSA-N
• XLogP: 6.62
• TPSA: 101.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.79
LogP ≤ 5	6.62
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,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

The IUPAC name of (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (CID 169315542) is (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene.

What is the SMILES notation for (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

The canonical SMILES for (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COc6ccnc(C(F)(F)F)n6)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12.

What is the InChIKey of (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

The InChIKey is MIVADTZBVOXEBZ-MYDLQFTRSA-N. The full InChI is InChI=1S/C41H37F5N8O2/c1-2-25-27(42)9-7-22-5-3-6-26(32(22)25)35-34(43)36-33-29(49-35)11-12-30-28-10-8-23(48-28)19-53(30)37(33)52-39(51-36)56-21-40-15-4-18-54(40)24(13-16-40)20-55-31-14-17-47-38(50-31)41(44,45)46/h1,3,5-7,9,14,17,23-24,28,30,48H,4,8,10-13,15-16,18-21H2/t23-,24+,28+,30-,40+/m1/s1.

What are the key properties of (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

(4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene has a molecular weight of 768.79 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene is sourced from PubChem (CID 169315542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).