N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

C37H32ClF6N7O4S — CID 123913849

About N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (PubChem CID 123913849) has the molecular formula C37H32ClF6N7O4S and a molecular weight of 820.22 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• PubChem CID: 123913849
• Molecular Formula: C37H32ClF6N7O4S
• Molecular Weight: 820.22 g/mol
• Exact Mass: 819.18
• IUPAC Name: N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• SMILES: CC(O)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CCC32)n1
• InChI: InChI=1S/C37H32ClF6N7O4S/c1-17(52)4-5-21-6-7-22(23-9-11-26(38)30-33(23)50(2)48-36(30)49-56(3,54)55)31(45-21)27(14-18-12-19(39)15-20(40)13-18)46-28(53)16-51-34-29(32(47-51)35(41)42)24-8-10-25(24)37(34,43)44/h6-7,9,11-13,15,17,24-25,27,35,52H,8,10,14,16H2,1-3H3,(H,46,53)(H,48,49)
• InChIKey: LMDXBOLNPBWJPY-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 144.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.22
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (CID 123913849) is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

What is the SMILES notation for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The canonical SMILES for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is CC(O)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CCC32)n1.

What is the InChIKey of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The InChIKey is LMDXBOLNPBWJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClF6N7O4S/c1-17(52)4-5-21-6-7-22(23-9-11-26(38)30-33(23)50(2)48-36(30)49-56(3,54)55)31(45-21)27(14-18-12-19(39)15-20(40)13-18)46-28(53)16-51-34-29(32(47-51)35(41)42)24-8-10-25(24)37(34,43)44/h6-7,9,11-13,15,17,24-25,27,35,52H,8,10,14,16H2,1-3H3,(H,46,53)(H,48,49).

What are the key properties of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide has a molecular weight of 820.22 g/mol, XLogP of 6.50, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxybut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is sourced from PubChem (CID 123913849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).