(2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol

C₂₇H₂₈FN₅O₂ — CID 122650517

About (2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol

(2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 122650517) has the molecular formula C₂₇H₂₈FN₅O₂ and a molecular weight of 473.55 g/mol. Its IUPAC name is (2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol
• PubChem CID: 122650517
• Molecular Formula: C₂₇H₂₈FN₅O₂
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.22
• IUPAC Name: (2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol
• SMILES: OC[C@@H](O)Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
• InChI: InChI=1S/C27H28FN5O2/c28-24-3-1-2-23-25-13-29-17-33(25)27(26(23)24)19-8-10-31(11-9-19)21-6-4-18(5-7-21)20-12-30-32(14-20)15-22(35)16-34/h1-7,12-14,17,19,22,27,34-35H,8-11,15-16H2/t22-,27?/m0/s1
• InChIKey: AMMSPSJRJRJYAW-YMQLSTQVSA-N
• XLogP: 3.73
• TPSA: 79.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol?

The IUPAC name of (2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol (CID 122650517) is (2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol?

The canonical SMILES for (2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol is OC[C@@H](O)Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1.

What is the InChIKey of (2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol?

The InChIKey is AMMSPSJRJRJYAW-YMQLSTQVSA-N. The full InChI is InChI=1S/C27H28FN5O2/c28-24-3-1-2-23-25-13-29-17-33(25)27(26(23)24)19-8-10-31(11-9-19)21-6-4-18(5-7-21)20-12-30-32(14-20)15-22(35)16-34/h1-7,12-14,17,19,22,27,34-35H,8-11,15-16H2/t22-,27?/m0/s1.

What are the key properties of (2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol?

(2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 473.55 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 122650517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122650517 — identifiers, structure, computed properties (public domain)

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