6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

C34H33F5N6O2 — CID 170347741

About 6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (PubChem CID 170347741) has the molecular formula C34H33F5N6O2 and a molecular weight of 652.67 g/mol. Its IUPAC name is 6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
• PubChem CID: 170347741
• Molecular Formula: C34H33F5N6O2
• Molecular Weight: 652.67 g/mol
• Exact Mass: 652.26
• IUPAC Name: 6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
• SMILES: Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4(F)F)c12
• InChI: InChI=1S/C34H33F5N6O2/c1-16-22(36)5-3-17-9-20(46)10-21(25(16)17)28-27(37)29-26-30(41-28)34(38,39)12-24-23-6-4-19(40-23)14-45(24)31(26)43-32(42-29)47-15-33-7-2-8-44(33)13-18(35)11-33/h3,5,9-10,18-19,23-24,40,46H,2,4,6-8,11-15H2,1H3/t18-,19-,23+,24-,33+/m1/s1
• InChIKey: FRTYXUKTJCBGTG-CAOCNJHYSA-N
• XLogP: 5.90
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The IUPAC name of 6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (CID 170347741) is 6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

What is the SMILES notation for 6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The canonical SMILES for 6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4(F)F)c12.

What is the InChIKey of 6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The InChIKey is FRTYXUKTJCBGTG-CAOCNJHYSA-N. The full InChI is InChI=1S/C34H33F5N6O2/c1-16-22(36)5-3-17-9-20(46)10-21(25(16)17)28-27(37)29-26-30(41-28)34(38,39)12-24-23-6-4-19(40-23)14-45(24)31(26)43-32(42-29)47-15-33-7-2-8-44(33)13-18(35)11-33/h3,5,9-10,18-19,23-24,40,46H,2,4,6-8,11-15H2,1H3/t18-,19-,23+,24-,33+/m1/s1.

What are the key properties of 6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol has a molecular weight of 652.67 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-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),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is sourced from PubChem (CID 170347741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).