N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide

C38H29ClF7N7O3 — CID 123712644

About N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide

N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide (PubChem CID 123712644) has the molecular formula C38H29ClF7N7O3 and a molecular weight of 800.13 g/mol. Its IUPAC name is N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide
• PubChem CID: 123712644
• Molecular Formula: C38H29ClF7N7O3
• Molecular Weight: 800.13 g/mol
• Exact Mass: 799.19
• IUPAC Name: N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide
• SMILES: COCC(C)(O)C#Cc1ccc(-c2ccc(Cl)c3c(N)nn(C)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2C=C=C32)n1
• InChI: InChI=1S/C38H29ClF7N7O3/c1-36(55,17-56-3)11-10-21-4-5-22(23-7-9-26(39)30-32(23)52(2)51-35(30)47)31(48-21)27(14-18-12-19(40)15-20(41)13-18)49-28(54)16-53-34-29(33(50-53)38(44,45)46)24-6-8-25(24)37(34,42)43/h4-5,7-9,12-13,15,25,27,55H,14,16-17H2,1-3H3,(H2,47,51)(H,49,54)
• InChIKey: DUTLGDGWIGQELN-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 133.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.13
LogP ≤ 5	6.49
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-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide?

The IUPAC name of N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide (CID 123712644) is N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide.

What is the SMILES notation for N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide?

The canonical SMILES for N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide is COCC(C)(O)C#Cc1ccc(-c2ccc(Cl)c3c(N)nn(C)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2C=C=C32)n1.

What is the InChIKey of N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide?

The InChIKey is DUTLGDGWIGQELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29ClF7N7O3/c1-36(55,17-56-3)11-10-21-4-5-22(23-7-9-26(39)30-32(23)52(2)51-35(30)47)31(48-21)27(14-18-12-19(40)15-20(41)13-18)49-28(54)16-53-34-29(33(50-53)38(44,45)46)24-6-8-25(24)37(34,42)43/h4-5,7-9,12-13,15,25,27,55H,14,16-17H2,1-3H3,(H2,47,51)(H,49,54).

What are the key properties of N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide?

N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide has a molecular weight of 800.13 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-4-methoxy-3-methylbut-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),2,3,9-tetraen-8-yl]acetamide is sourced from PubChem (CID 123712644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).