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

C33H22F8N8O2S — CID 166910493

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

5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (PubChem CID 166910493) has the molecular formula C33H22F8N8O2S and a molecular weight of 746.64 g/mol. Its IUPAC name is 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(1H-pyrazol-4-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• PubChem CID: 166910493
• Molecular Formula: C33H22F8N8O2S
• Molecular Weight: 746.64 g/mol
• Exact Mass: 746.15
• IUPAC Name: 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cc3sc(-c4cn[nH]c4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CC3)ccc1F
• InChI: InChI=1S/C33H22F8N8O2S/c34-17-5-14(6-18(35)9-17)7-23(45-25(50)13-49-28-19(3-4-32(28,37)38)27(48-49)33(39,40)41)26-20(15-1-2-22(36)21(8-15)29(42)51)10-24-30(46-26)47-31(52-24)16-11-43-44-12-16/h1-2,5-6,8-12,23H,3-4,7,13H2,(H2,42,51)(H,43,44)(H,45,50)/t23-/m0/s1
• InChIKey: HHZCSVUQUVXLGE-QHCPKHFHSA-N
• XLogP: 6.62
• TPSA: 144.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.64
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(1H-pyrazol-4-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (CID 166910493) is 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(1H-pyrazol-4-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(1H-pyrazol-4-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cc3sc(-c4cn[nH]c4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CC3)ccc1F.

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

The InChIKey is HHZCSVUQUVXLGE-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H22F8N8O2S/c34-17-5-14(6-18(35)9-17)7-23(45-25(50)13-49-28-19(3-4-32(28,37)38)27(48-49)33(39,40)41)26-20(15-1-2-22(36)21(8-15)29(42)51)10-24-30(46-26)47-31(52-24)16-11-43-44-12-16/h1-2,5-6,8-12,23H,3-4,7,13H2,(H2,42,51)(H,43,44)(H,45,50)/t23-/m0/s1.

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

5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide has a molecular weight of 746.64 g/mol, XLogP of 6.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 166910493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).