2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide

C41H39F7N10O3S2 — CID 162530329

About 2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide

2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide (PubChem CID 162530329) has the molecular formula C41H39F7N10O3S2 and a molecular weight of 916.95 g/mol. Its IUPAC name is 2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
• PubChem CID: 162530329
• Molecular Formula: C41H39F7N10O3S2
• Molecular Weight: 916.95 g/mol
• Exact Mass: 916.25
• IUPAC Name: 2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
• SMILES: C=C1[C@@H]2c3c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc5nc(N6CCN(C(C)C)CC6)sc5cc4-c4cccc5c(NS(C)(=O)=O)nn(C)c45)c3C(F)(F)[C@H]12
• InChI: InChI=1S/C41H39F7N10O3S2/c1-19(2)56-9-11-57(12-10-56)39-51-38-28(62-39)17-26(24-7-6-8-25-34(24)55(4)53-37(25)54-63(5,60)61)33(50-38)27(15-21-13-22(42)16-23(43)14-21)49-29(59)18-58-36-31(35(52-58)41(46,47)48)30-20(3)32(30)40(36,44)45/h6-8,13-14,16-17,19,27,30,32H,3,9-12,15,18H2,1-2,4-5H3,(H,49,59)(H,53,54)/t27-,30+,32+/m0/s1
• InChIKey: VRMNOPBGGUXJBI-HYRLGQOJSA-N
• XLogP: 7.12
• TPSA: 143.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.95
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
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 2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?

The IUPAC name of 2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide (CID 162530329) is 2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide.

What is the SMILES notation for 2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?

The canonical SMILES for 2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide is C=C1[C@@H]2c3c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc5nc(N6CCN(C(C)C)CC6)sc5cc4-c4cccc5c(NS(C)(=O)=O)nn(C)c45)c3C(F)(F)[C@H]12.

What is the InChIKey of 2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?

The InChIKey is VRMNOPBGGUXJBI-HYRLGQOJSA-N. The full InChI is InChI=1S/C41H39F7N10O3S2/c1-19(2)56-9-11-57(12-10-56)39-51-38-28(62-39)17-26(24-7-6-8-25-34(24)55(4)53-37(25)54-63(5,60)61)33(50-38)27(15-21-13-22(42)16-23(43)14-21)49-29(59)18-58-36-31(35(52-58)41(46,47)48)30-20(3)32(30)40(36,44)45/h6-8,13-14,16-17,19,27,30,32H,3,9-12,15,18H2,1-2,4-5H3,(H,49,59)(H,53,54)/t27-,30+,32+/m0/s1.

What are the key properties of 2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?

2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide has a molecular weight of 916.95 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(4-propan-2-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide is sourced from PubChem (CID 162530329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).