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-(3-oxopiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

C35H26F8N8O3S — CID 162530354

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-(3-oxopiperazin-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-(3-oxopiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (PubChem CID 162530354) has the molecular formula C35H26F8N8O3S and a molecular weight of 790.70 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-(3-oxopiperazin-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-(3-oxopiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• PubChem CID: 162530354
• Molecular Formula: C35H26F8N8O3S
• Molecular Weight: 790.70 g/mol
• Exact Mass: 790.17
• 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-(3-oxopiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cc3sc(N4CCNC(=O)C4)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/C35H26F8N8O3S/c36-16-5-14(6-17(37)9-16)7-23(46-26(53)13-51-30-27(29(49-51)35(41,42)43)19-10-21(19)34(30,39)40)28-18(15-1-2-22(38)20(8-15)31(44)54)11-24-32(47-28)48-33(55-24)50-4-3-45-25(52)12-50/h1-2,5-6,8-9,11,19,21,23H,3-4,7,10,12-13H2,(H2,44,54)(H,45,52)(H,46,53)/t19-,21+,23-/m0/s1
• InChIKey: UWHNVDPTAZRMTI-WPYKKVEZSA-N
• XLogP: 5.34
• TPSA: 148.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(3-oxopiperazin-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-(3-oxopiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (CID 162530354) 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-(3-oxopiperazin-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-(3-oxopiperazin-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-(3-oxopiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cc3sc(N4CCNC(=O)C4)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-(3-oxopiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The InChIKey is UWHNVDPTAZRMTI-WPYKKVEZSA-N. The full InChI is InChI=1S/C35H26F8N8O3S/c36-16-5-14(6-17(37)9-16)7-23(46-26(53)13-51-30-27(29(49-51)35(41,42)43)19-10-21(19)34(30,39)40)28-18(15-1-2-22(38)20(8-15)31(44)54)11-24-32(47-28)48-33(55-24)50-4-3-45-25(52)12-50/h1-2,5-6,8-9,11,19,21,23H,3-4,7,10,12-13H2,(H2,44,54)(H,45,52)(H,46,53)/t19-,21+,23-/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-(3-oxopiperazin-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-(3-oxopiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide has a molecular weight of 790.70 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-(3-oxopiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 162530354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).