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

C43H48Cl2FN9O5 — CID 175160878

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

3-[7-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175160878) has the molecular formula C43H48Cl2FN9O5 and a molecular weight of 860.82 g/mol. Its IUPAC name is 3-[7-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175160878
• Molecular Formula: C43H48Cl2FN9O5
• Molecular Weight: 860.82 g/mol
• Exact Mass: 859.31
• IUPAC Name: 3-[7-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(Oc1cc(-c2cnn(C3CCN(CCCCC(=O)N4CC(CNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C43H48Cl2FN9O5/c1-25(39-32(44)8-9-33(46)40(39)45)60-36-17-27(19-49-41(36)47)28-20-50-55(23-28)29-12-15-52(16-13-29)14-3-2-7-38(57)53-21-26(22-53)18-48-34-6-4-5-30-31(34)24-54(43(30)59)35-10-11-37(56)51-42(35)58/h4-6,8-9,17,19-20,23,25-26,29,35,48H,2-3,7,10-16,18,21-22,24H2,1H3,(H2,47,49)(H,51,56,58)
• InChIKey: GQPJWKIIOKNBTE-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 168.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.82
LogP ≤ 5	6.25
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-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175160878) is 3-[7-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(Oc1cc(-c2cnn(C3CCN(CCCCC(=O)N4CC(CNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is GQPJWKIIOKNBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48Cl2FN9O5/c1-25(39-32(44)8-9-33(46)40(39)45)60-36-17-27(19-49-41(36)47)28-20-50-55(23-28)29-12-15-52(16-13-29)14-3-2-7-38(57)53-21-26(22-53)18-48-34-6-4-5-30-31(34)24-54(43(30)59)35-10-11-37(56)51-42(35)58/h4-6,8-9,17,19-20,23,25-26,29,35,48H,2-3,7,10-16,18,21-22,24H2,1H3,(H2,47,49)(H,51,56,58).

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

3-[7-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 860.82 g/mol, XLogP of 6.25, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175160878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).