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

C43H46Cl2FN9O6 — CID 175173427

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

4-[[1-[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexanoyl]azetidin-3-yl]amino]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (PubChem CID 175173427) has the molecular formula C43H46Cl2FN9O6 and a molecular weight of 874.80 g/mol. Its IUPAC name is 4-[[1-[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexanoyl]azetidin-3-yl]amino]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexanoyl]azetidin-3-yl]amino]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
• PubChem CID: 175173427
• Molecular Formula: C43H46Cl2FN9O6
• Molecular Weight: 874.80 g/mol
• Exact Mass: 873.29
• IUPAC Name: 4-[[1-[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexanoyl]azetidin-3-yl]amino]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
• SMILES: Nc1ncc(-c2cnn(C3CCN(CCCCCC(=O)N4CC(Nc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C43H46Cl2FN9O6/c44-31-8-9-32(46)39(45)29(31)14-18-61-35-19-25(20-48-40(35)47)26-21-49-54(22-26)28-12-16-52(17-13-28)15-3-1-2-7-37(57)53-23-27(24-53)50-33-6-4-5-30-38(33)43(60)55(42(30)59)34-10-11-36(56)51-41(34)58/h4-6,8-9,19-22,27-28,34,50H,1-3,7,10-18,23-24H2,(H2,47,48)(H,51,56,58)/t34-/m0/s1
• InChIKey: JWIGYBJPYWYCCG-UMSFTDKQSA-N
• XLogP: 5.52
• TPSA: 185.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.80
LogP ≤ 5	5.52
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-[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexanoyl]azetidin-3-yl]amino]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 4-[[1-[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexanoyl]azetidin-3-yl]amino]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (CID 175173427) is 4-[[1-[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexanoyl]azetidin-3-yl]amino]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

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

The canonical SMILES for 4-[[1-[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexanoyl]azetidin-3-yl]amino]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is Nc1ncc(-c2cnn(C3CCN(CCCCCC(=O)N4CC(Nc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl.

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

The InChIKey is JWIGYBJPYWYCCG-UMSFTDKQSA-N. The full InChI is InChI=1S/C43H46Cl2FN9O6/c44-31-8-9-32(46)39(45)29(31)14-18-61-35-19-25(20-48-40(35)47)26-21-49-54(22-26)28-12-16-52(17-13-28)15-3-1-2-7-37(57)53-23-27(24-53)50-33-6-4-5-30-38(33)43(60)55(42(30)59)34-10-11-36(56)51-41(34)58/h4-6,8-9,19-22,27-28,34,50H,1-3,7,10-18,23-24H2,(H2,47,48)(H,51,56,58)/t34-/m0/s1.

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

4-[[1-[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexanoyl]azetidin-3-yl]amino]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione has a molecular weight of 874.80 g/mol, XLogP of 5.52, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexanoyl]azetidin-3-yl]amino]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 175173427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).