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),9-diene-10-carboxylic acid

C38H34ClF4N7O6S — CID 123808618

About 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),9-diene-10-carboxylic acid

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),9-diene-10-carboxylic acid (PubChem CID 123808618) has the molecular formula C38H34ClF4N7O6S and a molecular weight of 828.24 g/mol. Its IUPAC name is 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),9-diene-10-carboxylic acid.

Molecular Properties

• Compound Name: 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),9-diene-10-carboxylic acid
• PubChem CID: 123808618
• Molecular Formula: C38H34ClF4N7O6S
• Molecular Weight: 828.24 g/mol
• Exact Mass: 827.19
• IUPAC Name: 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),9-diene-10-carboxylic acid
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(=O)O)c4c3C(F)(F)C3CCC43)c21
• InChI: InChI=1S/C38H34ClF4N7O6S/c1-37(2,54)12-11-21-5-6-22(23-8-10-26(39)30-33(23)49(3)47-35(30)48-57(4,55)56)31(44-21)27(15-18-13-19(40)16-20(41)14-18)45-28(51)17-50-34-29(32(46-50)36(52)53)24-7-9-25(24)38(34,42)43/h5-6,8,10,13-14,16,24-25,27,54H,7,9,15,17H2,1-4H3,(H,45,51)(H,47,48)(H,52,53)
• InChIKey: JAWIKTLFTUWAPV-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 181.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.24
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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),9-diene-10-carboxylic acid?

The IUPAC name of 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),9-diene-10-carboxylic acid (CID 123808618) is 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),9-diene-10-carboxylic acid.

What is the SMILES notation for 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),9-diene-10-carboxylic acid?

The canonical SMILES for 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),9-diene-10-carboxylic acid is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(=O)O)c4c3C(F)(F)C3CCC43)c21.

What is the InChIKey of 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),9-diene-10-carboxylic acid?

The InChIKey is JAWIKTLFTUWAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClF4N7O6S/c1-37(2,54)12-11-21-5-6-22(23-8-10-26(39)30-33(23)49(3)47-35(30)48-57(4,55)56)31(44-21)27(15-18-13-19(40)16-20(41)14-18)45-28(51)17-50-34-29(32(46-50)36(52)53)24-7-9-25(24)38(34,42)43/h5-6,8,10,13-14,16,24-25,27,54H,7,9,15,17H2,1-4H3,(H,45,51)(H,47,48)(H,52,53).

What are the key properties of 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),9-diene-10-carboxylic acid?

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),9-diene-10-carboxylic acid has a molecular weight of 828.24 g/mol, XLogP of 5.65, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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),9-diene-10-carboxylic acid is sourced from PubChem (CID 123808618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).