3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione

C37H40FN11O3 — CID 175992332

About 3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione

3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 175992332) has the molecular formula C37H40FN11O3 and a molecular weight of 705.80 g/mol. Its IUPAC name is 3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 175992332
• Molecular Formula: C37H40FN11O3
• Molecular Weight: 705.80 g/mol
• Exact Mass: 705.33
• IUPAC Name: 3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: C[C@H](Oc1cc(-c2cnn(C3CCN(C4CN(c5ccc(NC6CCC(=O)NC6=O)cc5)C4)CC3)c2)cnc1N)c1cc(F)ccc1-n1nccn1
• InChI: InChI=1S/C37H40FN11O3/c1-23(31-17-26(38)2-8-33(31)49-41-12-13-42-49)52-34-16-24(18-40-36(34)39)25-19-43-48(20-25)29-10-14-46(15-11-29)30-21-47(22-30)28-5-3-27(4-6-28)44-32-7-9-35(50)45-37(32)51/h2-6,8,12-13,16-20,23,29-30,32,44H,7,9-11,14-15,21-22H2,1H3,(H2,39,40)(H,45,50,51)/t23-,32?/m0/s1
• InChIKey: FPSREOGDNAMOTF-SZGIACGNSA-N
• XLogP: 4.13
• TPSA: 161.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.80
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione (CID 175992332) is 3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione is C[C@H](Oc1cc(-c2cnn(C3CCN(C4CN(c5ccc(NC6CCC(=O)NC6=O)cc5)C4)CC3)c2)cnc1N)c1cc(F)ccc1-n1nccn1.

What is the InChIKey of 3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is FPSREOGDNAMOTF-SZGIACGNSA-N. The full InChI is InChI=1S/C37H40FN11O3/c1-23(31-17-26(38)2-8-33(31)49-41-12-13-42-49)52-34-16-24(18-40-36(34)39)25-19-43-48(20-25)29-10-14-46(15-11-29)30-21-47(22-30)28-5-3-27(4-6-28)44-32-7-9-35(50)45-37(32)51/h2-6,8,12-13,16-20,23,29-30,32,44H,7,9-11,14-15,21-22H2,1H3,(H2,39,40)(H,45,50,51)/t23-,32?/m0/s1.

What are the key properties of 3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione?

3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 705.80 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[4-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 175992332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).