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

C44H52Cl2FN9O4 — CID 175169107

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

3-[7-[[1-[7-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]heptyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175169107) has the molecular formula C44H52Cl2FN9O4 and a molecular weight of 860.86 g/mol. Its IUPAC name is 3-[7-[[1-[7-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]heptyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[1-[7-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]heptyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175169107
• Molecular Formula: C44H52Cl2FN9O4
• Molecular Weight: 860.86 g/mol
• Exact Mass: 859.35
• IUPAC Name: 3-[7-[[1-[7-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]heptyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(Oc1cc(-c2cnn(C3CCN(CCCCCCCN4CC(Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C44H52Cl2FN9O4/c1-27(40-34(45)10-11-35(47)41(40)46)60-38-20-28(21-49-42(38)48)29-22-50-56(23-29)31-14-18-53(19-15-31)16-5-3-2-4-6-17-54-24-30(25-54)51-36-9-7-8-32-33(36)26-55(44(32)59)37-12-13-39(57)52-43(37)58/h7-11,20-23,27,30-31,37,51H,2-6,12-19,24-26H2,1H3,(H2,48,49)(H,52,57,58)
• InChIKey: WSAFTFVGHLRHRL-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 150.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.86
LogP ≤ 5	7.26
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-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]heptyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[1-[7-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]heptyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175169107) is 3-[7-[[1-[7-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]heptyl]azetidin-3-yl]amino]-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-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]heptyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[1-[7-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]heptyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(Oc1cc(-c2cnn(C3CCN(CCCCCCCN4CC(Nc5cccc6c5CN(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-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]heptyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WSAFTFVGHLRHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52Cl2FN9O4/c1-27(40-34(45)10-11-35(47)41(40)46)60-38-20-28(21-49-42(38)48)29-22-50-56(23-29)31-14-18-53(19-15-31)16-5-3-2-4-6-17-54-24-30(25-54)51-36-9-7-8-32-33(36)26-55(44(32)59)37-12-13-39(57)52-43(37)58/h7-11,20-23,27,30-31,37,51H,2-6,12-19,24-26H2,1H3,(H2,48,49)(H,52,57,58).

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

3-[7-[[1-[7-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]heptyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 860.86 g/mol, XLogP of 7.26, 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-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]heptyl]azetidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175169107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).