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

C42H46Cl2FN9O5 — CID 175160827

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

4-[[1-[4-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]butyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175160827) has the molecular formula C42H46Cl2FN9O5 and a molecular weight of 846.79 g/mol. Its IUPAC name is 4-[[1-[4-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]butyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[4-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]butyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175160827
• Molecular Formula: C42H46Cl2FN9O5
• Molecular Weight: 846.79 g/mol
• Exact Mass: 845.30
• IUPAC Name: 4-[[1-[4-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]butyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(CCCCN4CC(CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C42H46Cl2FN9O5/c1-24(36-30(43)7-8-31(45)38(36)44)59-34-17-26(19-48-39(34)46)27-20-49-53(23-27)28-11-15-51(16-12-28)13-2-3-14-52-21-25(22-52)18-47-32-6-4-5-29-37(32)42(58)54(41(29)57)33-9-10-35(55)50-40(33)56/h4-8,17,19-20,23-25,28,33,47H,2-3,9-16,18,21-22H2,1H3,(H2,46,48)(H,50,55,56)/t24-,33?/m1/s1
• InChIKey: SFPRANIOTQAGHL-HVQYUPJGSA-N
• XLogP: 5.98
• TPSA: 168.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.79
LogP ≤ 5	5.98
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-[4-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]butyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[4-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]butyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175160827) is 4-[[1-[4-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]butyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[[1-[4-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]butyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C[C@@H](Oc1cc(-c2cnn(C3CCN(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-[4-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]butyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is SFPRANIOTQAGHL-HVQYUPJGSA-N. The full InChI is InChI=1S/C42H46Cl2FN9O5/c1-24(36-30(43)7-8-31(45)38(36)44)59-34-17-26(19-48-39(34)46)27-20-49-53(23-27)28-11-15-51(16-12-28)13-2-3-14-52-21-25(22-52)18-47-32-6-4-5-29-37(32)42(58)54(41(29)57)33-9-10-35(55)50-40(33)56/h4-8,17,19-20,23-25,28,33,47H,2-3,9-16,18,21-22H2,1H3,(H2,46,48)(H,50,55,56)/t24-,33?/m1/s1.

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

4-[[1-[4-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]butyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 846.79 g/mol, XLogP of 5.98, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[4-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]butyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175160827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).