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

C38H33ClF7N7O5S — CID 123894793

About N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-(2-hydroxyethoxy)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-10-(trifluoromethyl)-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-(2-hydroxyethoxy)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (PubChem CID 123894793) has the molecular formula C38H33ClF7N7O5S and a molecular weight of 868.23 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-(2-hydroxyethoxy)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-10-(trifluoromethyl)-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-(2-hydroxyethoxy)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• PubChem CID: 123894793
• Molecular Formula: C38H33ClF7N7O5S
• Molecular Weight: 868.23 g/mol
• Exact Mass: 867.18
• IUPAC Name: N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-(2-hydroxyethoxy)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CCOCCO)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C3CCC43)c21
• InChI: InChI=1S/C38H33ClF7N7O5S/c1-52-33-24(8-10-27(39)31(33)36(50-52)51-59(2,56)57)23-6-5-22(4-3-12-58-13-11-54)47-32(23)28(16-19-14-20(40)17-21(41)15-19)48-29(55)18-53-35-30(34(49-53)38(44,45)46)25-7-9-26(25)37(35,42)43/h5-6,8,10,14-15,17,25-26,28,54H,7,9,11-13,16,18H2,1-2H3,(H,48,55)(H,50,51)
• InChIKey: IAIBHCNFIXHQKQ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 153.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.23
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-hydroxyethoxy)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-10-(trifluoromethyl)-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-(2-hydroxyethoxy)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (CID 123894793) is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-(2-hydroxyethoxy)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-10-(trifluoromethyl)-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-(2-hydroxyethoxy)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-10-(trifluoromethyl)-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-(2-hydroxyethoxy)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CCOCCO)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C3CCC43)c21.

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

The InChIKey is IAIBHCNFIXHQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClF7N7O5S/c1-52-33-24(8-10-27(39)31(33)36(50-52)51-59(2,56)57)23-6-5-22(4-3-12-58-13-11-54)47-32(23)28(16-19-14-20(40)17-21(41)15-19)48-29(55)18-53-35-30(34(49-53)38(44,45)46)25-7-9-26(25)37(35,42)43/h5-6,8,10,14-15,17,25-26,28,54H,7,9,11-13,16,18H2,1-2H3,(H,48,55)(H,50,51).

What are the key properties of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-(2-hydroxyethoxy)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-10-(trifluoromethyl)-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-(2-hydroxyethoxy)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide has a molecular weight of 868.23 g/mol, XLogP of 6.21, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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-(2-hydroxyethoxy)prop-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is sourced from PubChem (CID 123894793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).