ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-carboxylate

C40H36ClF4N7O6S — CID 123233181

About ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-carboxylate

ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-carboxylate (PubChem CID 123233181) has the molecular formula C40H36ClF4N7O6S and a molecular weight of 854.28 g/mol. Its IUPAC name is ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-carboxylate
• PubChem CID: 123233181
• Molecular Formula: C40H36ClF4N7O6S
• Molecular Weight: 854.28 g/mol
• Exact Mass: 853.21
• IUPAC Name: ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-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)c2c1C1C=CC1C2(F)F
• InChI: InChI=1S/C40H36ClF4N7O6S/c1-6-58-38(54)34-31-26-9-11-27(26)40(44,45)36(31)52(48-34)19-30(53)47-29(17-20-15-21(42)18-22(43)16-20)33-24(8-7-23(46-33)13-14-39(2,3)55)25-10-12-28(41)32-35(25)51(4)49-37(32)50-59(5,56)57/h7-12,15-16,18,26-27,29,55H,6,17,19H2,1-5H3,(H,47,53)(H,49,50)
• InChIKey: NSTKAXQTJXVJNR-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 170.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.28
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-carboxylate?

The IUPAC name of ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-carboxylate (CID 123233181) is ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-carboxylate.

What is the SMILES notation for ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-carboxylate?

The canonical SMILES for ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-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)c2c1C1C=CC1C2(F)F.

What is the InChIKey of ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-carboxylate?

The InChIKey is NSTKAXQTJXVJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36ClF4N7O6S/c1-6-58-38(54)34-31-26-9-11-27(26)40(44,45)36(31)52(48-34)19-30(53)47-29(17-20-15-21(42)18-22(43)16-20)33-24(8-7-23(46-33)13-14-39(2,3)55)25-10-12-28(41)32-35(25)51(4)49-37(32)50-59(5,56)57/h7-12,15-16,18,26-27,29,55H,6,17,19H2,1-5H3,(H,47,53)(H,49,50).

What are the key properties of ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-carboxylate?

ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-carboxylate has a molecular weight of 854.28 g/mol, XLogP of 5.91, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[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-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-triene-10-carboxylate is sourced from PubChem (CID 123233181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).