(4R,7S,8R)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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

C35H35F5N6O2 — CID 170370650

About (4R,7S,8R)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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 170370650) has the molecular formula C35H35F5N6O2 and a molecular weight of 666.70 g/mol. Its IUPAC name is (4R,7S,8R)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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: 170370650
• Molecular Formula: C35H35F5N6O2
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.27
• IUPAC Name: (4R,7S,8R)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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: Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@]67CCCN6C[C@@H](OC(F)(F)F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
• InChI: InChI=1S/C35H35F5N6O2/c1-18-23(36)8-6-19-4-2-5-22(27(18)19)30-29(37)31-28-25(42-30)10-11-26-24-9-7-20(41-24)15-46(26)32(28)44-33(43-31)47-17-34-12-3-13-45(34)16-21(14-34)48-35(38,39)40/h2,4-6,8,20-21,24,26,41H,3,7,9-17H2,1H3/t20-,21+,24+,26-,34-/m1/s1
• InChIKey: ASLJXQHBLZEBDE-GLVWVKMISA-N
• XLogP: 6.21
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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 170370650) is (4R,7S,8R)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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 Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@]67CCCN6C[C@@H](OC(F)(F)F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12.

What is the InChIKey of (4R,7S,8R)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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 ASLJXQHBLZEBDE-GLVWVKMISA-N. The full InChI is InChI=1S/C35H35F5N6O2/c1-18-23(36)8-6-19-4-2-5-22(27(18)19)30-29(37)31-28-25(42-30)10-11-26-24-9-7-20(41-24)15-46(26)32(28)44-33(43-31)47-17-34-12-3-13-45(34)16-21(14-34)48-35(38,39)40/h2,4-6,8,20-21,24,26,41H,3,7,9-17H2,1H3/t20-,21+,24+,26-,34-/m1/s1.

What are the key properties of (4R,7S,8R)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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 666.70 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8R)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-[[(2S,8R)-2-(trifluoromethoxy)-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 170370650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).