N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C40H32F7N9O2S — CID 166910962

About N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 166910962) has the molecular formula C40H32F7N9O2S and a molecular weight of 835.81 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 166910962
• Molecular Formula: C40H32F7N9O2S
• Molecular Weight: 835.81 g/mol
• Exact Mass: 835.23
• IUPAC Name: N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)CC2)NC(Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccncc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C40H32F7N9O2S/c41-24-13-21(14-25(42)17-24)15-30(50-32(57)20-56-35-27(3-6-39(35,43)44)34(53-56)40(45,46)47)33-28(22-1-2-23-19-49-37(58)29(23)16-22)18-31-36(51-33)52-38(59-31)55-11-9-54(10-12-55)26-4-7-48-8-5-26/h1-2,4-5,7-8,13-14,16-18,30H,3,6,9-12,15,19-20H2,(H,49,58)(H,50,57)
• InChIKey: QORPFLWOLVASAY-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 121.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.81
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 166910962) is N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)CC2)NC(Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccncc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2.

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

The InChIKey is QORPFLWOLVASAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F7N9O2S/c41-24-13-21(14-25(42)17-24)15-30(50-32(57)20-56-35-27(3-6-39(35,43)44)34(53-56)40(45,46)47)33-28(22-1-2-23-19-49-37(58)29(23)16-22)18-31-36(51-33)52-38(59-31)55-11-9-54(10-12-55)26-4-7-48-8-5-26/h1-2,4-5,7-8,13-14,16-18,30H,3,6,9-12,15,19-20H2,(H,49,58)(H,50,57).

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

N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 835.81 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-difluorophenyl)-1-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 166910962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).