4-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

C44H48Cl2FN9O6 — CID 175161147

About 4-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

4-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (PubChem CID 175161147) has the molecular formula C44H48Cl2FN9O6 and a molecular weight of 888.83 g/mol. Its IUPAC name is 4-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
• PubChem CID: 175161147
• Molecular Formula: C44H48Cl2FN9O6
• Molecular Weight: 888.83 g/mol
• Exact Mass: 887.31
• IUPAC Name: 4-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
• SMILES: Nc1ncc(-c2cnn(C3CCN(C(=O)CCCCCCN4CC(Nc5cccc6c5C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C44H48Cl2FN9O6/c45-32-9-10-33(47)40(46)30(32)15-19-62-36-20-26(21-49-41(36)48)27-22-50-55(23-27)29-13-17-54(18-14-29)38(58)8-3-1-2-4-16-53-24-28(25-53)51-34-7-5-6-31-39(34)44(61)56(43(31)60)35-11-12-37(57)52-42(35)59/h5-7,9-10,20-23,28-29,35,51H,1-4,8,11-19,24-25H2,(H2,48,49)(H,52,57,59)/t35-/m1/s1
• InChIKey: JMQDGCRHPCRWSC-PGUFJCEWSA-N
• XLogP: 5.91
• TPSA: 185.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.83
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 4-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (CID 175161147) is 4-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 4-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 4-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is Nc1ncc(-c2cnn(C3CCN(C(=O)CCCCCCN4CC(Nc5cccc6c5C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 4-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The InChIKey is JMQDGCRHPCRWSC-PGUFJCEWSA-N. The full InChI is InChI=1S/C44H48Cl2FN9O6/c45-32-9-10-33(47)40(46)30(32)15-19-62-36-20-26(21-49-41(36)48)27-22-50-55(23-27)29-13-17-54(18-14-29)38(58)8-3-1-2-4-16-53-24-28(25-53)51-34-7-5-6-31-39(34)44(61)56(43(31)60)35-11-12-37(57)52-42(35)59/h5-7,9-10,20-23,28-29,35,51H,1-4,8,11-19,24-25H2,(H2,48,49)(H,52,57,59)/t35-/m1/s1.

What are the key properties of 4-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

4-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione has a molecular weight of 888.83 g/mol, XLogP of 5.91, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[7-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 175161147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).