3-[7-[[1-[7-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H52Cl2FN9O5 — CID 156782622

About 3-[7-[[1-[7-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[1-[7-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156782622) has the molecular formula C45H52Cl2FN9O5 and a molecular weight of 888.87 g/mol. Its IUPAC name is 3-[7-[[1-[7-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[1-[7-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156782622
• Molecular Formula: C45H52Cl2FN9O5
• Molecular Weight: 888.87 g/mol
• Exact Mass: 887.35
• IUPAC Name: 3-[7-[[1-[7-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)CCCCCCN4CC(CNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C45H52Cl2FN9O5/c1-27(41-34(46)10-11-35(48)42(41)47)62-38-19-29(21-51-43(38)49)30-22-52-57(25-30)31-14-17-55(18-15-31)40(59)9-4-2-3-5-16-54-23-28(24-54)20-50-36-8-6-7-32-33(36)26-56(45(32)61)37-12-13-39(58)53-44(37)60/h6-8,10-11,19,21-22,25,27-28,31,37,50H,2-5,9,12-18,20,23-24,26H2,1H3,(H2,49,51)(H,53,58,60)/t27-,37?/m1/s1
• InChIKey: WXLHVFXGUGSVAK-YNJTUNHHSA-N
• XLogP: 7.03
• TPSA: 168.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.87
LogP ≤ 5	7.03
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 3-[7-[[1-[7-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[1-[7-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156782622) is 3-[7-[[1-[7-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[[1-[7-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)CCCCCCN4CC(CNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is WXLHVFXGUGSVAK-YNJTUNHHSA-N. The full InChI is InChI=1S/C45H52Cl2FN9O5/c1-27(41-34(46)10-11-35(48)42(41)47)62-38-19-29(21-51-43(38)49)30-22-52-57(25-30)31-14-17-55(18-15-31)40(59)9-4-2-3-5-16-54-23-28(24-54)20-50-36-8-6-7-32-33(36)26-56(45(32)61)37-12-13-39(58)53-44(37)60/h6-8,10-11,19,21-22,25,27-28,31,37,50H,2-5,9,12-18,20,23-24,26H2,1H3,(H2,49,51)(H,53,58,60)/t27-,37?/m1/s1.

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

3-[7-[[1-[7-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 888.87 g/mol, XLogP of 7.03, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[1-[7-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156782622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).