6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol

C34H32F6N6O3 — CID 169315566

About 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol

6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol (PubChem CID 169315566) has the molecular formula C34H32F6N6O3 and a molecular weight of 686.66 g/mol. Its IUPAC name is 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol.

Molecular Properties

• Compound Name: 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol
• PubChem CID: 169315566
• Molecular Formula: C34H32F6N6O3
• Molecular Weight: 686.66 g/mol
• Exact Mass: 686.24
• IUPAC Name: 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol
• SMILES: Oc1cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CC3)c2c(OC(F)(F)F)c(F)ccc2c1
• InChI: InChI=1S/C34H32F6N6O3/c35-17-12-33(8-1-9-45(33)13-17)15-48-32-43-29-26-23(6-7-24-22-5-3-18(41-22)14-46(24)31(26)44-32)42-28(27(29)37)20-11-19(47)10-16-2-4-21(36)30(25(16)20)49-34(38,39)40/h2,4,10-11,17-18,22,24,41,47H,1,3,5-9,12-15H2/t17-,18-,22+,24-,33+/m1/s1
• InChIKey: JWHAWUFMCKBSJF-HTVFMPPKSA-N
• XLogP: 5.94
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.66
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol?

The IUPAC name of 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol (CID 169315566) is 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol.

What is the SMILES notation for 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol?

The canonical SMILES for 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol is Oc1cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CC3)c2c(OC(F)(F)F)c(F)ccc2c1.

What is the InChIKey of 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol?

The InChIKey is JWHAWUFMCKBSJF-HTVFMPPKSA-N. The full InChI is InChI=1S/C34H32F6N6O3/c35-17-12-33(8-1-9-45(33)13-17)15-48-32-43-29-26-23(6-7-24-22-5-3-18(41-22)14-46(24)31(26)44-32)42-28(27(29)37)20-11-19(47)10-16-2-4-21(36)30(25(16)20)49-34(38,39)40/h2,4,10-11,17-18,22,24,41,47H,1,3,5-9,12-15H2/t17-,18-,22+,24-,33+/m1/s1.

What are the key properties of 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol?

6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol has a molecular weight of 686.66 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-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-pentaen-13-yl]-5-(trifluoromethoxy)naphthalen-2-ol is sourced from PubChem (CID 169315566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).