N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide

C41H37F7N10O3S2 — CID 166912063

About N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide

N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide (PubChem CID 166912063) has the molecular formula C41H37F7N10O3S2 and a molecular weight of 914.93 g/mol. Its IUPAC name is N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
• PubChem CID: 166912063
• Molecular Formula: C41H37F7N10O3S2
• Molecular Weight: 914.93 g/mol
• Exact Mass: 914.24
• IUPAC Name: N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4sc(N5CCC6(CC5)CNC6)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C=C[C@H]43)c21
• InChI: InChI=1S/C41H37F7N10O3S2/c1-56-33-23(4-3-5-25(33)36(54-56)55-63(2,60)61)26-16-29-37(52-38(62-29)57-10-8-39(9-11-57)18-49-19-39)51-32(26)28(14-20-12-21(42)15-22(43)13-20)50-30(59)17-58-35-31(34(53-58)41(46,47)48)24-6-7-27(24)40(35,44)45/h3-7,12-13,15-16,24,27-28,49H,8-11,14,17-19H2,1-2H3,(H,50,59)(H,54,55)/t24-,27+,28-/m0/s1
• InChIKey: LCZQSPZYDZOHNC-VCTRFXNDSA-N
• XLogP: 6.78
• TPSA: 151.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.93
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The IUPAC name of N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide (CID 166912063) is N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4sc(N5CCC6(CC5)CNC6)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C=C[C@H]43)c21.

What is the InChIKey of N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The InChIKey is LCZQSPZYDZOHNC-VCTRFXNDSA-N. The full InChI is InChI=1S/C41H37F7N10O3S2/c1-56-33-23(4-3-5-25(33)36(54-56)55-63(2,60)61)26-16-29-37(52-38(62-29)57-10-8-39(9-11-57)18-49-19-39)51-32(26)28(14-20-12-21(42)15-22(43)13-20)50-30(59)17-58-35-31(34(53-58)41(46,47)48)24-6-7-27(24)40(35,44)45/h3-7,12-13,15-16,24,27-28,49H,8-11,14,17-19H2,1-2H3,(H,50,59)(H,54,55)/t24-,27+,28-/m0/s1.

What are the key properties of N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide has a molecular weight of 914.93 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide is sourced from PubChem (CID 166912063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).