N-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide

C42H39F7N8O4 — CID 123387296

About N-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide

N-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide (PubChem CID 123387296) has the molecular formula C42H39F7N8O4 and a molecular weight of 852.81 g/mol. Its IUPAC name is N-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide
• PubChem CID: 123387296
• Molecular Formula: C42H39F7N8O4
• Molecular Weight: 852.81 g/mol
• Exact Mass: 852.30
• IUPAC Name: N-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide
• SMILES: Cn1nc(NC(=O)N2CCOCC2)c2cccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C3CCC43)c21
• InChI: InChI=1S/C42H39F7N8O4/c1-40(2,60)12-11-25-7-8-26(27-5-4-6-29-35(27)55(3)54-38(29)52-39(59)56-13-15-61-16-14-56)34(50-25)31(19-22-17-23(43)20-24(44)18-22)51-32(58)21-57-37-33(36(53-57)42(47,48)49)28-9-10-30(28)41(37,45)46/h4-8,17-18,20,28,30-31,60H,9-10,13-16,19,21H2,1-3H3,(H,51,58)(H,52,54,59)
• InChIKey: YVMIWKRLYDPSFY-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 139.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.81
LogP ≤ 5	6.81
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-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide?

The IUPAC name of N-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide (CID 123387296) is N-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide is Cn1nc(NC(=O)N2CCOCC2)c2cccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C3CCC43)c21.

What is the InChIKey of N-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide?

The InChIKey is YVMIWKRLYDPSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F7N8O4/c1-40(2,60)12-11-25-7-8-26(27-5-4-6-29-35(27)55(3)54-38(29)52-39(59)56-13-15-61-16-14-56)34(50-25)31(19-22-17-23(43)20-24(44)18-22)51-32(58)21-57-37-33(36(53-57)42(47,48)49)28-9-10-30(28)41(37,45)46/h4-8,17-18,20,28,30-31,60H,9-10,13-16,19,21H2,1-3H3,(H,51,58)(H,52,54,59).

What are the key properties of N-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide?

N-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide has a molecular weight of 852.81 g/mol, XLogP of 6.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]morpholine-4-carboxamide is sourced from PubChem (CID 123387296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).