tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C46H47F7N10O5S2 — CID 163737315

About tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 163737315) has the molecular formula C46H47F7N10O5S2 and a molecular weight of 1017.07 g/mol. Its IUPAC name is tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 163737315
• Molecular Formula: C46H47F7N10O5S2
• Molecular Weight: 1017.07 g/mol
• Exact Mass: 1016.31
• IUPAC Name: tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4sc(N5CCC6(CC5)CN(C(=O)OC(C)(C)C)C6)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3CC[C@H]43)c21
• InChI: InChI=1S/C46H47F7N10O5S2/c1-43(2,3)68-42(65)62-21-44(22-62)11-13-61(14-12-44)41-56-40-32(69-41)19-29(26-7-6-8-28-36(26)60(4)58-39(28)59-70(5,66)67)35(55-40)31(17-23-15-24(47)18-25(48)16-23)54-33(64)20-63-38-34(37(57-63)46(51,52)53)27-9-10-30(27)45(38,49)50/h6-8,15-16,18-19,27,30-31H,9-14,17,20-22H2,1-5H3,(H,54,64)(H,58,59)/t27-,30+,31-/m0/s1
• InChIKey: LETBGQLYYGJGFP-XTHXZNCLSA-N
• XLogP: 8.65
• TPSA: 169.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.07
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 163737315) is tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4sc(N5CCC6(CC5)CN(C(=O)OC(C)(C)C)C6)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3CC[C@H]43)c21.

What is the InChIKey of tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is LETBGQLYYGJGFP-XTHXZNCLSA-N. The full InChI is InChI=1S/C46H47F7N10O5S2/c1-43(2,3)68-42(65)62-21-44(22-62)11-13-61(14-12-44)41-56-40-32(69-41)19-29(26-7-6-8-28-36(26)60(4)58-39(28)59-70(5,66)67)35(55-40)31(17-23-15-24(47)18-25(48)16-23)54-33(64)20-63-38-34(37(57-63)46(51,52)53)27-9-10-30(27)45(38,49)50/h6-8,15-16,18-19,27,30-31H,9-14,17,20-22H2,1-5H3,(H,54,64)(H,58,59)/t27-,30+,31-/m0/s1.

What are the key properties of tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 1017.07 g/mol, XLogP of 8.65, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 163737315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).