tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C42H48F4N8O4S — CID 172588187

About tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172588187) has the molecular formula C42H48F4N8O4S and a molecular weight of 836.96 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 172588187
• Molecular Formula: C42H48F4N8O4S
• Molecular Weight: 836.96 g/mol
• Exact Mass: 836.35
• IUPAC Name: tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1cc2c(cnn2C2CCCCO2)c(-c2nccc3c2sc2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)c23)c1C(F)(F)F
• InChI: InChI=1S/C42H48F4N8O4S/c1-23-16-29-28(18-48-54(29)30-8-5-6-15-56-30)31(33(23)42(44,45)46)34-35-27(11-13-47-34)32-36(51-20-25-9-10-26(21-51)53(25)39(55)58-40(2,3)4)49-38(50-37(32)59-35)57-22-41-12-7-14-52(41)19-24(43)17-41/h11,13,16,18,24-26,30H,5-10,12,14-15,17,19-22H2,1-4H3/t24-,25-,26+,30?,41+/m1/s1
• InChIKey: GZAWVBCTRKBKCY-CTNAOUDKSA-N
• XLogP: 8.83
• TPSA: 110.97 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.96
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 172588187) is tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cc2c(cnn2C2CCCCO2)c(-c2nccc3c2sc2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)c23)c1C(F)(F)F.

What is the InChIKey of tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is GZAWVBCTRKBKCY-CTNAOUDKSA-N. The full InChI is InChI=1S/C42H48F4N8O4S/c1-23-16-29-28(18-48-54(29)30-8-5-6-15-56-30)31(33(23)42(44,45)46)34-35-27(11-13-47-34)32-36(51-20-25-9-10-26(21-51)53(25)39(55)58-40(2,3)4)49-38(50-37(32)59-35)57-22-41-12-7-14-52(41)19-24(43)17-41/h11,13,16,18,24-26,30H,5-10,12,14-15,17,19-22H2,1-4H3/t24-,25-,26+,30?,41+/m1/s1.

What are the key properties of tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 836.96 g/mol, XLogP of 8.83, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172588187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).