3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H49Cl2FN8O5 — CID 170751158

About 3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170751158) has the molecular formula C45H49Cl2FN8O5 and a molecular weight of 871.84 g/mol. Its IUPAC name is 3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170751158
• Molecular Formula: C45H49Cl2FN8O5
• Molecular Weight: 871.84 g/mol
• Exact Mass: 870.32
• IUPAC Name: 3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(C4CCC5(CC4)CCN(C(=O)c4ccc6c(c4)CN(C4CCC(=O)NC4=O)C6=O)CC5)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C45H49Cl2FN8O5/c1-26(39-34(46)4-5-35(48)40(39)47)61-37-21-28(22-50-41(37)49)30-23-51-56(25-30)32-10-16-53(17-11-32)31-8-12-45(13-9-31)14-18-54(19-15-45)43(59)27-2-3-33-29(20-27)24-55(44(33)60)36-6-7-38(57)52-42(36)58/h2-5,20-23,25-26,31-32,36H,6-19,24H2,1H3,(H2,49,50)(H,52,57,58)/t26-,36?/m1/s1
• InChIKey: XUZFLFDCZYJBTB-IERCKHOLSA-N
• XLogP: 7.38
• TPSA: 155.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.84
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170751158) is 3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H](Oc1cc(-c2cnn(C3CCN(C4CCC5(CC4)CCN(C(=O)c4ccc6c(c4)CN(C4CCC(=O)NC4=O)C6=O)CC5)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XUZFLFDCZYJBTB-IERCKHOLSA-N. The full InChI is InChI=1S/C45H49Cl2FN8O5/c1-26(39-34(46)4-5-35(48)40(39)47)61-37-21-28(22-50-41(37)49)30-23-51-56(25-30)32-10-16-53(17-11-32)31-8-12-45(13-9-31)14-18-54(19-15-45)43(59)27-2-3-33-29(20-27)24-55(44(33)60)36-6-7-38(57)52-42(36)58/h2-5,20-23,25-26,31-32,36H,6-19,24H2,1H3,(H2,49,50)(H,52,57,58)/t26-,36?/m1/s1.

What are the key properties of 3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 871.84 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[9-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-azaspiro[5.5]undecane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170751158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).