N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide

C40H44F4N10O5 — CID 176641252

About N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide

N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 176641252) has the molecular formula C40H44F4N10O5 and a molecular weight of 820.85 g/mol. Its IUPAC name is N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
• PubChem CID: 176641252
• Molecular Formula: C40H44F4N10O5
• Molecular Weight: 820.85 g/mol
• Exact Mass: 820.34
• IUPAC Name: N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
• SMILES: COc1cc2nc(C3CCC(CN(C)[C@H]4CCN(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)C[C@H]4F)CC3)cn2cc1NC(=O)c1cncc(C(F)(F)F)n1
• InChI: InChI=1S/C40H44F4N10O5/c1-50(28-13-14-52(19-24(28)41)29-5-4-6-30-36(29)51(2)39(58)54(30)31-11-12-35(55)49-38(31)57)18-22-7-9-23(10-8-22)26-20-53-21-27(32(59-3)15-34(53)47-26)48-37(56)25-16-45-17-33(46-25)40(42,43)44/h4-6,15-17,20-24,28,31H,7-14,18-19H2,1-3H3,(H,48,56)(H,49,55,57)/t22?,23?,24-,28+,31?/m1/s1
• InChIKey: HQKSGKAOEIRNHJ-SUXMJMNTSA-N
• XLogP: 4.86
• TPSA: 160.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.85
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?

The IUPAC name of N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (CID 176641252) is N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide is COc1cc2nc(C3CCC(CN(C)[C@H]4CCN(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)C[C@H]4F)CC3)cn2cc1NC(=O)c1cncc(C(F)(F)F)n1.

What is the InChIKey of N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?

The InChIKey is HQKSGKAOEIRNHJ-SUXMJMNTSA-N. The full InChI is InChI=1S/C40H44F4N10O5/c1-50(28-13-14-52(19-24(28)41)29-5-4-6-30-36(29)51(2)39(58)54(30)31-11-12-35(55)49-38(31)57)18-22-7-9-23(10-8-22)26-20-53-21-27(32(59-3)15-34(53)47-26)48-37(56)25-16-45-17-33(46-25)40(42,43)44/h4-6,15-17,20-24,28,31H,7-14,18-19H2,1-3H3,(H,48,56)(H,49,55,57)/t22?,23?,24-,28+,31?/m1/s1.

What are the key properties of N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?

N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 820.85 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[[(3R,4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 176641252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).