3-[6-[3-[[4-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H48FN11O4 — CID 171094270

About 3-[6-[3-[[4-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[[4-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171094270) has the molecular formula C43H48FN11O4 and a molecular weight of 801.93 g/mol. Its IUPAC name is 3-[6-[3-[[4-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[[4-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171094270
• Molecular Formula: C43H48FN11O4
• Molecular Weight: 801.93 g/mol
• Exact Mass: 801.39
• IUPAC Name: 3-[6-[3-[[4-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cnn(CC2CCN(CC3CN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)c1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-c2cnn(C)n2)c1
• InChI: InChI=1S/C43H48FN11O4/c1-25-17-48-55(40(25)29-15-38(41(45)46-18-29)59-26(2)35-16-31(44)4-6-34(35)36-19-47-51(3)50-36)23-27-10-12-52(13-11-27)20-28-21-53(22-28)32-5-7-33-30(14-32)24-54(43(33)58)37-8-9-39(56)49-42(37)57/h4-7,14-19,26-28,37H,8-13,20-24H2,1-3H3,(H2,45,46)(H,49,56,57)/t26-,37?/m1/s1
• InChIKey: RMVBVQVBAMVBAW-MFZKXUBOSA-N
• XLogP: 4.52
• TPSA: 169.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.93
LogP ≤ 5	4.52
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-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[[4-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171094270) is 3-[6-[3-[[4-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[[4-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[[4-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cnn(CC2CCN(CC3CN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)c1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-c2cnn(C)n2)c1.

What is the InChIKey of 3-[6-[3-[[4-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RMVBVQVBAMVBAW-MFZKXUBOSA-N. The full InChI is InChI=1S/C43H48FN11O4/c1-25-17-48-55(40(25)29-15-38(41(45)46-18-29)59-26(2)35-16-31(44)4-6-34(35)36-19-47-51(3)50-36)23-27-10-12-52(13-11-27)20-28-21-53(22-28)32-5-7-33-30(14-32)24-54(43(33)58)37-8-9-39(56)49-42(37)57/h4-7,14-19,26-28,37H,8-13,20-24H2,1-3H3,(H2,45,46)(H,49,56,57)/t26-,37?/m1/s1.

What are the key properties of 3-[6-[3-[[4-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[[4-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 801.93 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[[4-[[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(2-methyltriazol-4-yl)phenyl]ethoxy]-3-pyridinyl]-4-methylpyrazol-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171094270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).