4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

C40H41Cl2FN8O6 — CID 175365960

About 4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (PubChem CID 175365960) has the molecular formula C40H41Cl2FN8O6 and a molecular weight of 819.72 g/mol. Its IUPAC name is 4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
• PubChem CID: 175365960
• Molecular Formula: C40H41Cl2FN8O6
• Molecular Weight: 819.72 g/mol
• Exact Mass: 818.25
• IUPAC Name: 4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
• SMILES: Nc1ncc(-c2cnn(C3CCN(C(=O)CCCCCNc4cccc5c4C(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)CC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C40H41Cl2FN8O6/c41-28-8-9-29(43)36(42)26(28)14-18-57-32-19-23(20-46-37(32)44)24-21-47-50(22-24)25-12-16-49(17-13-25)34(53)7-2-1-3-15-45-30-6-4-5-27-35(30)40(56)51(39(27)55)31-10-11-33(52)48-38(31)54/h4-6,8-9,19-22,25,31,45H,1-3,7,10-18H2,(H2,44,46)(H,48,52,54)/t31-/m1/s1
• InChIKey: VVJOETWUIKRHBQ-WJOKGBTCSA-N
• XLogP: 5.83
• TPSA: 181.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.72
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (CID 175365960) is 4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is Nc1ncc(-c2cnn(C3CCN(C(=O)CCCCCNc4cccc5c4C(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)CC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The InChIKey is VVJOETWUIKRHBQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C40H41Cl2FN8O6/c41-28-8-9-29(43)36(42)26(28)14-18-57-32-19-23(20-46-37(32)44)24-21-47-50(22-24)25-12-16-49(17-13-25)34(53)7-2-1-3-15-45-30-6-4-5-27-35(30)40(56)51(39(27)55)31-10-11-33(52)48-38(31)54/h4-6,8-9,19-22,25,31,45H,1-3,7,10-18H2,(H2,44,46)(H,48,52,54)/t31-/m1/s1.

What are the key properties of 4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione has a molecular weight of 819.72 g/mol, XLogP of 5.83, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 175365960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).