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

C43H46Cl2FN9O6 — CID 175167847

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

4-[[1-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175167847) has the molecular formula C43H46Cl2FN9O6 and a molecular weight of 874.80 g/mol. Its IUPAC name is 4-[[1-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175167847
• Molecular Formula: C43H46Cl2FN9O6
• Molecular Weight: 874.80 g/mol
• Exact Mass: 873.29
• IUPAC Name: 4-[[1-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)CCCCN4CC(CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C43H46Cl2FN9O6/c1-24(37-30(44)8-9-31(46)39(37)45)61-34-17-26(19-49-40(34)47)27-20-50-54(23-27)28-12-15-53(16-13-28)36(57)7-2-3-14-52-21-25(22-52)18-48-32-6-4-5-29-38(32)43(60)55(42(29)59)33-10-11-35(56)51-41(33)58/h4-6,8-9,17,19-20,23-25,28,33,48H,2-3,7,10-16,18,21-22H2,1H3,(H2,47,49)(H,51,56,58)/t24-,33?/m1/s1
• InChIKey: HAQAWBLXGQOZAY-HVQYUPJGSA-N
• XLogP: 5.89
• TPSA: 185.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.80
LogP ≤ 5	5.89
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-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175167847) is 4-[[1-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[[1-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)CCCCN4CC(CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is HAQAWBLXGQOZAY-HVQYUPJGSA-N. The full InChI is InChI=1S/C43H46Cl2FN9O6/c1-24(37-30(44)8-9-31(46)39(37)45)61-34-17-26(19-49-40(34)47)27-20-50-54(23-27)28-12-15-53(16-13-28)36(57)7-2-3-14-52-21-25(22-52)18-48-32-6-4-5-29-38(32)43(60)55(42(29)59)33-10-11-35(56)51-41(33)58/h4-6,8-9,17,19-20,23-25,28,33,48H,2-3,7,10-16,18,21-22H2,1H3,(H2,47,49)(H,51,56,58)/t24-,33?/m1/s1.

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

4-[[1-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 874.80 g/mol, XLogP of 5.89, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[5-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175167847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).