(3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H56Cl2FN9O4 — CID 175169678

About (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175169678) has the molecular formula C46H56Cl2FN9O4 and a molecular weight of 888.92 g/mol. Its IUPAC name is (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175169678
• Molecular Formula: C46H56Cl2FN9O4
• Molecular Weight: 888.92 g/mol
• Exact Mass: 887.38
• IUPAC Name: (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncc(-c2cnn(C3CCN(CCCCCCCCN4CC(CNc5cccc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C46H56Cl2FN9O4/c47-37-10-11-38(49)43(48)35(37)16-21-62-41-22-31(24-52-44(41)50)32-25-53-58(28-32)33-14-19-55(20-15-33)17-5-3-1-2-4-6-18-56-26-30(27-56)23-51-39-9-7-8-34-36(39)29-57(46(34)61)40-12-13-42(59)54-45(40)60/h7-11,22,24-25,28,30,33,40,51H,1-6,12-21,23,26-27,29H2,(H2,50,52)(H,54,59,60)/t40-/m0/s1
• InChIKey: IKQYBLXHMOLRKO-FAIXQHPJSA-N
• XLogP: 7.38
• TPSA: 150.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.92
LogP ≤ 5	7.38
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 (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175169678) is (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncc(-c2cnn(C3CCN(CCCCCCCCN4CC(CNc5cccc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl.

What is the InChIKey of (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IKQYBLXHMOLRKO-FAIXQHPJSA-N. The full InChI is InChI=1S/C46H56Cl2FN9O4/c47-37-10-11-38(49)43(48)35(37)16-21-62-41-22-31(24-52-44(41)50)32-25-53-58(28-32)33-14-19-55(20-15-33)17-5-3-1-2-4-6-18-56-26-30(27-56)23-51-39-9-7-8-34-36(39)29-57(46(34)61)40-12-13-42(59)54-45(40)60/h7-11,22,24-25,28,30,33,40,51H,1-6,12-21,23,26-27,29H2,(H2,50,52)(H,54,59,60)/t40-/m0/s1.

What are the key properties of (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 888.92 g/mol, XLogP of 7.38, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175169678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).