(4R,7S,8R)-14-fluoro-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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

C36H34F8N6O3 — CID 169315562

About (4R,7S,8R)-14-fluoro-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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 169315562) has the molecular formula C36H34F8N6O3 and a molecular weight of 750.69 g/mol. Its IUPAC name is (4R,7S,8R)-14-fluoro-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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: 169315562
• Molecular Formula: C36H34F8N6O3
• Molecular Weight: 750.69 g/mol
• Exact Mass: 750.26
• IUPAC Name: (4R,7S,8R)-14-fluoro-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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: Fc1ccc2cccc(-c3nc4c5c(nc(OCC6(CN7CC[C@H](OC(F)(F)F)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c2c1OC(F)(F)F
• InChI: InChI=1S/C36H34F8N6O3/c37-22-6-4-18-2-1-3-21(26(18)31(22)53-36(42,43)44)29-28(38)30-27-24(46-29)8-9-25-23-7-5-19(45-23)14-50(25)32(27)48-33(47-30)51-17-34(11-12-34)16-49-13-10-20(15-49)52-35(39,40)41/h1-4,6,19-20,23,25,45H,5,7-17H2/t19-,20+,23+,25-/m1/s1
• InChIKey: UOCUGLINOBRFGJ-FKCCAMBISA-N
• XLogP: 7.05
• TPSA: 84.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.69
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R)-14-fluoro-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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 169315562) is (4R,7S,8R)-14-fluoro-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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 Fc1ccc2cccc(-c3nc4c5c(nc(OCC6(CN7CC[C@H](OC(F)(F)F)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c2c1OC(F)(F)F.

What is the InChIKey of (4R,7S,8R)-14-fluoro-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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 UOCUGLINOBRFGJ-FKCCAMBISA-N. The full InChI is InChI=1S/C36H34F8N6O3/c37-22-6-4-18-2-1-3-21(26(18)31(22)53-36(42,43)44)29-28(38)30-27-24(46-29)8-9-25-23-7-5-19(45-23)14-50(25)32(27)48-33(47-30)51-17-34(11-12-34)16-49-13-10-20(15-49)52-35(39,40)41/h1-4,6,19-20,23,25,45H,5,7-17H2/t19-,20+,23+,25-/m1/s1.

What are the key properties of (4R,7S,8R)-14-fluoro-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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 750.69 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8R)-14-fluoro-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]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 169315562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).