3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C39H40FN11O4 — CID 171094253

About 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171094253) has the molecular formula C39H40FN11O4 and a molecular weight of 745.82 g/mol. Its IUPAC name is 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171094253
• Molecular Formula: C39H40FN11O4
• Molecular Weight: 745.82 g/mol
• Exact Mass: 745.32
• IUPAC Name: 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@H](Oc1cc(-c2cnn(C3CCN(C4CN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cnc1N)c1cc(F)ccc1-n1nccn1
• InChI: InChI=1S/C39H40FN11O4/c1-23(32-16-27(40)2-5-33(32)51-43-10-11-44-51)55-35-15-24(17-42-37(35)41)26-18-45-50(20-26)28-8-12-47(13-9-28)30-21-48(22-30)29-3-4-31-25(14-29)19-49(39(31)54)34-6-7-36(52)46-38(34)53/h2-5,10-11,14-18,20,23,28,30,34H,6-9,12-13,19,21-22H2,1H3,(H2,41,42)(H,46,52,53)/t23-,34?/m0/s1
• InChIKey: CSZXRHBAFANKNZ-SKBWGGTPSA-N
• XLogP: 3.67
• TPSA: 169.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.82
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171094253) is 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H](Oc1cc(-c2cnn(C3CCN(C4CN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cnc1N)c1cc(F)ccc1-n1nccn1.

What is the InChIKey of 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CSZXRHBAFANKNZ-SKBWGGTPSA-N. The full InChI is InChI=1S/C39H40FN11O4/c1-23(32-16-27(40)2-5-33(32)51-43-10-11-44-51)55-35-15-24(17-42-37(35)41)26-18-45-50(20-26)28-8-12-47(13-9-28)30-21-48(22-30)29-3-4-31-25(14-29)19-49(39(31)54)34-6-7-36(52)46-38(34)53/h2-5,10-11,14-18,20,23,28,30,34H,6-9,12-13,19,21-22H2,1H3,(H2,41,42)(H,46,52,53)/t23-,34?/m0/s1.

What are the key properties of 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 745.82 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171094253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).