5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C36H41F4N7O3 — CID 171567653

About 5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 171567653) has the molecular formula C36H41F4N7O3 and a molecular weight of 695.76 g/mol. Its IUPAC name is 5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 171567653
• Molecular Formula: C36H41F4N7O3
• Molecular Weight: 695.76 g/mol
• Exact Mass: 695.32
• IUPAC Name: 5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: Cc1cc2c(cnn2C2CCCCO2)c(-c2nccc3c4c(OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4n(C)c23)c1C(F)(F)F
• InChI: InChI=1S/C36H41F4N7O3/c1-20-15-24-23(17-42-47(24)25-9-6-7-14-48-25)26(28(20)36(38,39)40)29-30-22(10-12-41-29)27-31(45(30)5)43-33(44-32(27)50-34(2,3)4)49-19-35-11-8-13-46(35)18-21(37)16-35/h10,12,15,17,21,25H,6-9,11,13-14,16,18-19H2,1-5H3/t21-,25?,35+/m1/s1
• InChIKey: JUHUCRTWHXWHDY-QWGSBRPTSA-N
• XLogP: 7.69
• TPSA: 92.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.76
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 171567653) is 5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc2c(cnn2C2CCCCO2)c(-c2nccc3c4c(OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4n(C)c23)c1C(F)(F)F.

What is the InChIKey of 5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is JUHUCRTWHXWHDY-QWGSBRPTSA-N. The full InChI is InChI=1S/C36H41F4N7O3/c1-20-15-24-23(17-42-47(24)25-9-6-7-14-48-25)26(28(20)36(38,39)40)29-30-22(10-12-41-29)27-31(45(30)5)43-33(44-32(27)50-34(2,3)4)49-19-35-11-8-13-46(35)18-21(37)16-35/h10,12,15,17,21,25H,6-9,11,13-14,16,18-19H2,1-5H3/t21-,25?,35+/m1/s1.

What are the key properties of 5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 695.76 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-3-[(2-methylpropan-2-yl)oxy]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 171567653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).