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-(2,2,2-trifluoroethyl)naphthalen-2-ol

C35H34F6N6O2 — CID 169315145

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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)naphthalen-2-ol (PubChem CID 169315145) has the molecular formula C35H34F6N6O2 and a molecular weight of 684.69 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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)naphthalen-2-ol
• PubChem CID: 169315145
• Molecular Formula: C35H34F6N6O2
• Molecular Weight: 684.69 g/mol
• Exact Mass: 684.26
• 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-(2,2,2-trifluoroethyl)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(CC(F)(F)F)c(F)ccc2c1
• InChI: InChI=1S/C35H34F6N6O2/c36-18-12-34(8-1-9-46(34)14-18)16-49-33-44-31-28-25(6-7-26-24-5-3-19(42-24)15-47(26)32(28)45-33)43-30(29(31)38)21-11-20(48)10-17-2-4-23(37)22(27(17)21)13-35(39,40)41/h2,4,10-11,18-19,24,26,42,48H,1,3,5-9,12-16H2/t18-,19-,24+,26-,34+/m1/s1
• InChIKey: XDMBWIVGUFBLLA-QEIPXULJSA-N
• XLogP: 6.14
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.69
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)naphthalen-2-ol (CID 169315145) 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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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(CC(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-(2,2,2-trifluoroethyl)naphthalen-2-ol?

The InChIKey is XDMBWIVGUFBLLA-QEIPXULJSA-N. The full InChI is InChI=1S/C35H34F6N6O2/c36-18-12-34(8-1-9-46(34)14-18)16-49-33-44-31-28-25(6-7-26-24-5-3-19(42-24)15-47(26)32(28)45-33)43-30(29(31)38)21-11-20(48)10-17-2-4-23(37)22(27(17)21)13-35(39,40)41/h2,4,10-11,18-19,24,26,42,48H,1,3,5-9,12-16H2/t18-,19-,24+,26-,34+/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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)naphthalen-2-ol has a molecular weight of 684.69 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2,2,2-trifluoroethyl)naphthalen-2-ol is sourced from PubChem (CID 169315145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).