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

C38H38F5N9O5 — CID 176641260

About N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3H-benzimidazol-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)-2-oxo-3H-benzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 176641260) has the molecular formula C38H38F5N9O5 and a molecular weight of 795.77 g/mol. Its IUPAC name is N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3H-benzimidazol-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)-2-oxo-3H-benzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
• PubChem CID: 176641260
• Molecular Formula: C38H38F5N9O5
• Molecular Weight: 795.77 g/mol
• Exact Mass: 795.29
• IUPAC Name: N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3H-benzimidazol-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](c5cccc6c5[nH]c(=O)n6C5CCC(=O)NC5=O)C(F)(F)C4)CC3)nc12
• InChI: InChI=1S/C38H38F5N9O5/c1-57-29-14-22(45-34(54)26-15-44-16-30(46-26)38(41,42)43)13-21-18-51(49-32(21)29)23-7-5-20(6-8-23)17-50-12-11-25(37(39,40)19-50)24-3-2-4-27-33(24)48-36(56)52(27)28-9-10-31(53)47-35(28)55/h2-4,13-16,18,20,23,25,28H,5-12,17,19H2,1H3,(H,45,54)(H,48,56)(H,47,53,55)/t20?,23?,25-,28?/m0/s1
• InChIKey: NMWGEVKEQNSVPC-PFZORWLESA-N
• XLogP: 5.58
• TPSA: 169.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.77
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-2-oxo-3H-benzimidazol-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)-2-oxo-3H-benzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (CID 176641260) is N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3H-benzimidazol-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)-2-oxo-3H-benzimidazol-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)-2-oxo-3H-benzimidazol-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](c5cccc6c5[nH]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)-2-oxo-3H-benzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?

The InChIKey is NMWGEVKEQNSVPC-PFZORWLESA-N. The full InChI is InChI=1S/C38H38F5N9O5/c1-57-29-14-22(45-34(54)26-15-44-16-30(46-26)38(41,42)43)13-21-18-51(49-32(21)29)23-7-5-20(6-8-23)17-50-12-11-25(37(39,40)19-50)24-3-2-4-27-33(24)48-36(56)52(27)28-9-10-31(53)47-35(28)55/h2-4,13-16,18,20,23,25,28H,5-12,17,19H2,1H3,(H,45,54)(H,48,56)(H,47,53,55)/t20?,23?,25-,28?/m0/s1.

What are the key properties of N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3H-benzimidazol-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)-2-oxo-3H-benzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 795.77 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[(4S)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3H-benzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 176641260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).