N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine

C33H36F4N8OS — CID 172588403

About N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine

N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine (PubChem CID 172588403) has the molecular formula C33H36F4N8OS and a molecular weight of 668.77 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine.

Molecular Properties

• Compound Name: N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine
• PubChem CID: 172588403
• Molecular Formula: C33H36F4N8OS
• Molecular Weight: 668.77 g/mol
• Exact Mass: 668.27
• IUPAC Name: N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine
• SMILES: Cc1cc2[nH]ncc2c(-c2nccc3c2sc2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(NCC4(N(C)C)CCC4)c23)c1C(F)(F)F
• InChI: InChI=1S/C33H36F4N8OS/c1-18-12-22-21(14-40-43-22)23(25(18)33(35,36)37)26-27-20(6-10-38-26)24-28(39-16-31(44(2)3)7-4-8-31)41-30(42-29(24)47-27)46-17-32-9-5-11-45(32)15-19(34)13-32/h6,10,12,14,19H,4-5,7-9,11,13,15-17H2,1-3H3,(H,40,43)(H,39,41,42)/t19-,32+/m1/s1
• InChIKey: OVPXMZDFBRHBCF-WHUARKNTSA-N
• XLogP: 6.96
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.77
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine?

The IUPAC name of N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine (CID 172588403) is N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine.

What is the SMILES notation for N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine?

The canonical SMILES for N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine is Cc1cc2[nH]ncc2c(-c2nccc3c2sc2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(NCC4(N(C)C)CCC4)c23)c1C(F)(F)F.

What is the InChIKey of N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine?

The InChIKey is OVPXMZDFBRHBCF-WHUARKNTSA-N. The full InChI is InChI=1S/C33H36F4N8OS/c1-18-12-22-21(14-40-43-22)23(25(18)33(35,36)37)26-27-20(6-10-38-26)24-28(39-16-31(44(2)3)7-4-8-31)41-30(42-29(24)47-27)46-17-32-9-5-11-45(32)15-19(34)13-32/h6,10,12,14,19H,4-5,7-9,11,13,15-17H2,1-3H3,(H,40,43)(H,39,41,42)/t19-,32+/m1/s1.

What are the key properties of N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine?

N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine has a molecular weight of 668.77 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-amine is sourced from PubChem (CID 172588403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).