5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide

C53H56FN11O5S — CID 167308521

About 5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide

5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide (PubChem CID 167308521) has the molecular formula C53H56FN11O5S and a molecular weight of 978.17 g/mol. Its IUPAC name is 5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 167308521
• Molecular Formula: C53H56FN11O5S
• Molecular Weight: 978.17 g/mol
• Exact Mass: 977.42
• IUPAC Name: 5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide
• SMILES: CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7ccc(C(=O)NCc8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)nc7)CC6)CC5)c(F)c4)c3)cn2)CC1
• InChI: InChI=1S/C53H56FN11O5S/c1-53(55)17-23-64(24-18-53)46-30-58-48(31-57-46)71-40-4-2-3-38(27-40)60-49(67)35-7-10-44(42(54)26-35)63-21-15-39(16-22-63)62-19-13-34(14-20-62)36-6-9-43(56-29-36)50(68)59-28-33-5-8-41-37(25-33)32-65(52(41)70)45-11-12-47(66)61-51(45)69/h2-10,13,25-27,29-31,39,45H,11-12,14-24,28,32,55H2,1H3,(H,59,68)(H,60,67)(H,61,66,69)
• InChIKey: HEXVCQDDYSVMLE-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 199.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.17
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
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 5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of 5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide (CID 167308521) is 5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7ccc(C(=O)NCc8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)nc7)CC6)CC5)c(F)c4)c3)cn2)CC1.

What is the InChIKey of 5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide?

The InChIKey is HEXVCQDDYSVMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56FN11O5S/c1-53(55)17-23-64(24-18-53)46-30-58-48(31-57-46)71-40-4-2-3-38(27-40)60-49(67)35-7-10-44(42(54)26-35)63-21-15-39(16-22-63)62-19-13-34(14-20-62)36-6-9-43(56-29-36)50(68)59-28-33-5-8-41-37(25-33)32-65(52(41)70)45-11-12-47(66)61-51(45)69/h2-10,13,25-27,29-31,39,45H,11-12,14-24,28,32,55H2,1H3,(H,59,68)(H,60,67)(H,61,66,69).

What are the key properties of 5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide?

5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide has a molecular weight of 978.17 g/mol, XLogP of 6.18, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 167308521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).