N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide

C39H40F5N9O5 — CID 176575175

About N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide

N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 176575175) has the molecular formula C39H40F5N9O5 and a molecular weight of 809.80 g/mol. Its IUPAC name is N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
• PubChem CID: 176575175
• Molecular Formula: C39H40F5N9O5
• Molecular Weight: 809.80 g/mol
• Exact Mass: 809.31
• IUPAC Name: N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
• SMILES: COc1cc(NC(=O)c2cncc(C(F)(F)F)n2)cc2cn(C3CCC(CN4CC[C@@H](c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)C(F)(F)C4)CC3)nc12
• InChI: InChI=1S/C39H40F5N9O5/c1-50-34-25(4-3-5-28(34)53(37(50)57)29-10-11-32(54)48-36(29)56)26-12-13-51(20-38(26,40)41)18-21-6-8-24(9-7-21)52-19-22-14-23(15-30(58-2)33(22)49-52)46-35(55)27-16-45-17-31(47-27)39(42,43)44/h3-5,14-17,19,21,24,26,29H,6-13,18,20H2,1-2H3,(H,46,55)(H,48,54,56)/t21?,24?,26-,29?/m0/s1
• InChIKey: RXGFWGPXQVACCN-XLWPALQSSA-N
• XLogP: 5.59
• TPSA: 158.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.80
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?

The IUPAC name of N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (CID 176575175) is N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide is COc1cc(NC(=O)c2cncc(C(F)(F)F)n2)cc2cn(C3CCC(CN4CC[C@@H](c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)C(F)(F)C4)CC3)nc12.

What is the InChIKey of N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?

The InChIKey is RXGFWGPXQVACCN-XLWPALQSSA-N. The full InChI is InChI=1S/C39H40F5N9O5/c1-50-34-25(4-3-5-28(34)53(37(50)57)29-10-11-32(54)48-36(29)56)26-12-13-51(20-38(26,40)41)18-21-6-8-24(9-7-21)52-19-22-14-23(15-30(58-2)33(22)49-52)46-35(55)27-16-45-17-31(47-27)39(42,43)44/h3-5,14-17,19,21,24,26,29H,6-13,18,20H2,1-2H3,(H,46,55)(H,48,54,56)/t21?,24?,26-,29?/m0/s1.

What are the key properties of N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?

N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 809.80 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 176575175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).