(3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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 175162166

About (3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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

(3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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 175162166) has the molecular formula C45H52Cl2FN9O5 and a molecular weight of 888.87 g/mol. Its IUPAC name is (3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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: (3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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: 175162166
• Molecular Formula: C45H52Cl2FN9O5
• Molecular Weight: 888.87 g/mol
• Exact Mass: 887.35
• IUPAC Name: (3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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: Nc1ncc(-c2cnn(C3CCN(C(=O)CCCCCCN4CC(CNc5cccc6c5CN([C@@H]5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C45H52Cl2FN9O5/c46-35-9-10-36(48)42(47)33(35)15-19-62-39-20-29(22-51-43(39)49)30-23-52-57(26-30)31-13-17-55(18-14-31)41(59)8-3-1-2-4-16-54-24-28(25-54)21-50-37-7-5-6-32-34(37)27-56(45(32)61)38-11-12-40(58)53-44(38)60/h5-7,9-10,20,22-23,26,28,31,38,50H,1-4,8,11-19,21,24-25,27H2,(H2,49,51)(H,53,58,60)/t38-/m1/s1
• InChIKey: DCGYDSYAGWHWOY-KXQOOQHDSA-N
• XLogP: 6.51
• TPSA: 168.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.87
LogP ≤ 5	6.51
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 (3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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 (3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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 175162166) is (3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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 (3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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 (3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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 Nc1ncc(-c2cnn(C3CCN(C(=O)CCCCCCN4CC(CNc5cccc6c5CN([C@@H]5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl.

What is the InChIKey of (3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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 DCGYDSYAGWHWOY-KXQOOQHDSA-N. The full InChI is InChI=1S/C45H52Cl2FN9O5/c46-35-9-10-36(48)42(47)33(35)15-19-62-39-20-29(22-51-43(39)49)30-23-52-57(26-30)31-13-17-55(18-14-31)41(59)8-3-1-2-4-16-54-24-28(25-54)21-50-37-7-5-6-32-34(37)27-56(45(32)61)38-11-12-40(58)53-44(38)60/h5-7,9-10,20,22-23,26,28,31,38,50H,1-4,8,11-19,21,24-25,27H2,(H2,49,51)(H,53,58,60)/t38-/m1/s1.

What are the key properties of (3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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?

(3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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 6.51, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[7-[[1-[7-[4-[4-[6-amino-5-[2-(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 175162166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).