2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide

C37H31F7N10O3S2 — CID 170248530

About 2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide

2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide (PubChem CID 170248530) has the molecular formula C37H31F7N10O3S2 and a molecular weight of 860.84 g/mol. Its IUPAC name is 2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
• PubChem CID: 170248530
• Molecular Formula: C37H31F7N10O3S2
• Molecular Weight: 860.84 g/mol
• Exact Mass: 860.19
• IUPAC Name: 2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
• SMILES: C[C@@H]1c2c(C(F)(F)F)nn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3nc4nc(-c5cn[nH]c5)sc4cc3-c3cccc4c(NS(C)(=O)=O)nn(C)c34)c2C(F)(F)[C@@H]1C
• InChI: InChI=1S/C37H31F7N10O3S2/c1-16-17(2)36(40,41)32-28(16)31(37(42,43)44)50-54(32)15-27(55)47-25(10-18-8-20(38)11-21(39)9-18)29-24(12-26-34(48-29)49-35(58-26)19-13-45-46-14-19)22-6-5-7-23-30(22)53(3)51-33(23)52-59(4,56)57/h5-9,11-14,16-17,25H,10,15H2,1-4H3,(H,45,46)(H,47,55)(H,51,52)/t16-,17+,25?/m0/s1
• InChIKey: VPRNPKKTNZGOIY-WAPIFTKLSA-N
• XLogP: 7.45
• TPSA: 165.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.84
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?

The IUPAC name of 2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide (CID 170248530) is 2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide.

What is the SMILES notation for 2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?

The canonical SMILES for 2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide is C[C@@H]1c2c(C(F)(F)F)nn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3nc4nc(-c5cn[nH]c5)sc4cc3-c3cccc4c(NS(C)(=O)=O)nn(C)c34)c2C(F)(F)[C@@H]1C.

What is the InChIKey of 2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?

The InChIKey is VPRNPKKTNZGOIY-WAPIFTKLSA-N. The full InChI is InChI=1S/C37H31F7N10O3S2/c1-16-17(2)36(40,41)32-28(16)31(37(42,43)44)50-54(32)15-27(55)47-25(10-18-8-20(38)11-21(39)9-18)29-24(12-26-34(48-29)49-35(58-26)19-13-45-46-14-19)22-6-5-7-23-30(22)53(3)51-33(23)52-59(4,56)57/h5-9,11-14,16-17,25H,10,15H2,1-4H3,(H,45,46)(H,47,55)(H,51,52)/t16-,17+,25?/m0/s1.

What are the key properties of 2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?

2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide has a molecular weight of 860.84 g/mol, XLogP of 7.45, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide is sourced from PubChem (CID 170248530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).