5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

C39H31F8N9O2S — CID 166910436

About 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (PubChem CID 166910436) has the molecular formula C39H31F8N9O2S and a molecular weight of 841.79 g/mol. Its IUPAC name is 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• PubChem CID: 166910436
• Molecular Formula: C39H31F8N9O2S
• Molecular Weight: 841.79 g/mol
• Exact Mass: 841.22
• IUPAC Name: 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cc3sc(N4CCN(c5ccncc5)CC4)nc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CC3)ccc1F
• InChI: InChI=1S/C39H31F8N9O2S/c40-22-13-20(14-23(41)17-22)15-29(50-31(57)19-56-34-25(3-6-38(34,43)44)33(53-56)39(45,46)47)32-26(21-1-2-28(42)27(16-21)35(48)58)18-30-36(51-32)52-37(59-30)55-11-9-54(10-12-55)24-4-7-49-8-5-24/h1-2,4-5,7-8,13-14,16-18,29H,3,6,9-12,15,19H2,(H2,48,58)(H,50,57)
• InChIKey: GFCNEEBPSDJJEQ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.79
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The IUPAC name of 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (CID 166910436) is 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.

What is the SMILES notation for 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The canonical SMILES for 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cc3sc(N4CCN(c5ccncc5)CC4)nc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CC3)ccc1F.

What is the InChIKey of 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The InChIKey is GFCNEEBPSDJJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F8N9O2S/c40-22-13-20(14-23(41)17-22)15-29(50-31(57)19-56-34-25(3-6-38(34,43)44)33(53-56)39(45,46)47)32-26(21-1-2-28(42)27(16-21)35(48)58)18-30-36(51-32)52-37(59-30)55-11-9-54(10-12-55)24-4-7-49-8-5-24/h1-2,4-5,7-8,13-14,16-18,29H,3,6,9-12,15,19H2,(H2,48,58)(H,50,57).

What are the key properties of 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide has a molecular weight of 841.79 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 166910436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).