ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate

C39H38ClF4N7O6S — CID 123509757

About ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate

ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate (PubChem CID 123509757) has the molecular formula C39H38ClF4N7O6S and a molecular weight of 844.29 g/mol. Its IUPAC name is ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
• PubChem CID: 123509757
• Molecular Formula: C39H38ClF4N7O6S
• Molecular Weight: 844.29 g/mol
• Exact Mass: 843.22
• IUPAC Name: ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c2c1CC(C)C2(F)F
• InChI: InChI=1S/C39H38ClF4N7O6S/c1-7-57-37(53)33-27-14-20(2)39(43,44)35(27)51(47-33)19-30(52)46-29(17-21-15-22(41)18-23(42)16-21)32-25(9-8-24(45-32)12-13-38(3,4)54)26-10-11-28(40)31-34(26)50(5)48-36(31)49-58(6,55)56/h8-11,15-16,18,20,29,54H,7,14,17,19H2,1-6H3,(H,46,52)(H,48,49)
• InChIKey: FGNDIYWJGDBNLL-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 170.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.29
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate (CID 123509757) is ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate is CCOC(=O)c1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c2c1CC(C)C2(F)F.

What is the InChIKey of ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?

The InChIKey is FGNDIYWJGDBNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClF4N7O6S/c1-7-57-37(53)33-27-14-20(2)39(43,44)35(27)51(47-33)19-30(52)46-29(17-21-15-22(41)18-23(42)16-21)32-25(9-8-24(45-32)12-13-38(3,4)54)26-10-11-28(40)31-34(26)50(5)48-36(31)49-58(6,55)56/h8-11,15-16,18,20,29,54H,7,14,17,19H2,1-6H3,(H,46,52)(H,48,49).

What are the key properties of ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?

ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 844.29 g/mol, XLogP of 5.82, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 123509757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).