5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

C44H34F8N10O2S — CID 162530388

About 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (PubChem CID 162530388) has the molecular formula C44H34F8N10O2S and a molecular weight of 918.87 g/mol. Its IUPAC name is 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• PubChem CID: 162530388
• Molecular Formula: C44H34F8N10O2S
• Molecular Weight: 918.87 g/mol
• Exact Mass: 918.25
• IUPAC Name: 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cc3sc(N4CCN(c5ccc(-c6ncc[nH]6)cc5)CC4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc1F
• InChI: InChI=1S/C44H34F8N10O2S/c45-24-13-21(14-25(46)17-24)15-32(56-34(63)20-62-38-35(37(59-62)44(50,51)52)28-18-30(28)43(38,48)49)36-27(23-3-6-31(47)29(16-23)39(53)64)19-33-41(57-36)58-42(65-33)61-11-9-60(10-12-61)26-4-1-22(2-5-26)40-54-7-8-55-40/h1-8,13-14,16-17,19,28,30,32H,9-12,15,18,20H2,(H2,53,64)(H,54,55)(H,56,63)/t28-,30+,32-/m0/s1
• InChIKey: RKDJVWFPLHOWOH-GOVYPMRZSA-N
• XLogP: 8.12
• TPSA: 150.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.87
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The IUPAC name of 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (CID 162530388) is 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.

What is the SMILES notation for 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The canonical SMILES for 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cc3sc(N4CCN(c5ccc(-c6ncc[nH]6)cc5)CC4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc1F.

What is the InChIKey of 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The InChIKey is RKDJVWFPLHOWOH-GOVYPMRZSA-N. The full InChI is InChI=1S/C44H34F8N10O2S/c45-24-13-21(14-25(46)17-24)15-32(56-34(63)20-62-38-35(37(59-62)44(50,51)52)28-18-30(28)43(38,48)49)36-27(23-3-6-31(47)29(16-23)39(53)64)19-33-41(57-36)58-42(65-33)61-11-9-60(10-12-61)26-4-1-22(2-5-26)40-54-7-8-55-40/h1-8,13-14,16-17,19,28,30,32H,9-12,15,18,20H2,(H2,53,64)(H,54,55)(H,56,63)/t28-,30+,32-/m0/s1.

What are the key properties of 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide has a molecular weight of 918.87 g/mol, XLogP of 8.12, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 162530388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).