(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

IUPAC(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
SMILESOC[C@@H](O)Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
InChIInChI=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
InChIKeyAMMSPSJRJRJYAW-YMQLSTQVSA-N
MW473.55 g/mol
LogP3.73
Rot. Bonds6

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 CID122650517
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
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
SMILESOC[C@@H](O)Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
InChIInChI=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
InChIKeyAMMSPSJRJRJYAW-YMQLSTQVSA-N
XLogP3.73
TPSA79.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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).